[Seite 122↓]

V.  Anhang

V.1. Röntgenstrukturdaten

V.1.1. Röntgenstrukturdaten von 72

Tab.20: Crystal data and structure refinement for 72.

Identification code

doro2

Empirical formula

C11H16 I2 O4

Formula weight

466.04

Temperature

180(2) K

Wavelength

0.71073 Å

Crystal system, space group

Monoclinic, C 2

Unit cell dimensions

a = 27.666(8) Å alpha = 90 deg.

b = 6.0029(8) Å beta = 140.29(2) deg.

c = 26.737(11) Å gamma = 90 deg.

Volume

2837.1(15) Å3

Z, Calculated density

8, 2.182 Mg/m3

Absorption coefficient

4.435 mm-1

F(000)

1760

Crystal size

0.90 x 0.56 x 0.38 mm

Theta range for data collection

1.58 to 26.03 deg.

Limiting indices

-34<=h<=34, -7<=k<=7, -33<=l<=33

Reflections collected / unique

8791 / 5589 [R(int) = 0.0206]

Completeness to theta = 26.03

99.7 %

Max. and min. transmission

0.2836 and 0.1087

Refinement method

Full-matrix least-squares on F2

Data / restraints / parameters

5589 / 1 / 199

Goodness-of-fit on F2

1.101

Final R indices [I>2sigma(I)]

R1 = 0.0328, wR2 = 0.0887

R indices (all data)

R1 = 0.0379, wR2 = 0.0944

Absolute structure parameter

0.55(4)

Extinction coefficient

0.00166(4)

Largest diff. peak and hole

1.120 and -1.704 e. Å -3


[Seite 123↓]

Tab.21: Atomic coordinates ( x 104) and equivalent isotropic Displacement parameters (A^2 x 103) for 72. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.

 

x

y

z

U(eq)

C(1)

946(1)

4081(6)

7300(2)

12(1)

C(2)

1137(2)

6436(7)

7661(2)

23(1)

C(3)

1857(1)

7058(6)

7992(2)

15(1)

C(4)

2295(2)

4800(8)

8313(2)

23(1)

C(5)

1669(2)

3173(7)

7653(2)

21(1)

C(6)

333(2)

4317(7)

6410(2)

19(1)

C(7)

2967(1)

4702(7)

8466(2)

16(1)

C(8)

605(1)

2720(6)

7464(1)

9(1)

C(9)

2628(2)

4240(7)

9118(2)

22(1)

C(10)

983(2)

866(8)

8510(2)

26(1)

C(11)

3165(2)

1249(8)

10000(2)

8(1)

O(1)

-17(1)

2589(5)

7063(1)

25(1)

O(2)

1209(1)

1886(5)

8247(1)

22(1)

O(3)

2666(1)

5451(5)

9474(1)

28(1)

O(4)

2881(1)

2069(5)

9317(1)

27(1)

I(1)

85(1)

1181(1)

5837(1)

31(1)

I(2)

3777(1)

7375(1)

9208(1)

29(1)

Tab.22: Bond lengths [A] and angles [deg] for 72.

C(1)-C(5)

C(1)-C(6)

C(1)-C(8)

C(1)-C(2)

C(2)-C(3)

C(3)-C(4)

C(4)-C(5)

C(4)-C(7)

C(4)-C(9)

C(6)-I(1)

C(7)-I(2)

C(8)-O(1)

C(8)-O(2)

C(9)-O(3)

1.511(5)

1.533(4)

1.544(5)

1.557(6)

1.476(5)

1.563(6)

1.538(5)

1.568(6)

1.596(6)

2.179(4)

2.166(3)

1.132(4)

1.430(3)

1.135(6)


[Seite 124↓]

C(9)-O(4)

C(10)-O(2)

C(11)-O(4)

C(5)-C(1)-C(6)

C(5)-C(1)-C(8)

C(6)-C(1)-C(8)

C(5)-C(1)-C(2)

C(6)-C(1)-C(2)

C(8)-C(1)-C(2)

C(3)-C(2)-C(1)

C(2)-C(3)-C(4)

C(5)-C(4)-C(3)

C(5)-C(4)-C(7)

C(3)-C(4)-C(7)

C(5)-C(4)-C(9)

C(3)-C(4)-C(9)

C(7)-C(4)-C(9)

C(1)-C(5)-C(4)

C(1)-C(6)-I(1)

C(4)-C(7)-I(2)

O(1)-C(8)-O(2)

O(1)-C(8)-C(1)

O(2)-C(8)-C(1)

O(3)-C(9)-O(4)

O(3)-C(9)-C(4)

O(4)-C(9)-C(4)

C(10)-O(2)-C(8)

C(9)-O(4)-C(11)

1.378(5)

1.391(6)

1.409(6)

110.8(3)

115.9(3)

107.5(2)

106.6(3)

108.7(3)

107.2(3)

105.0(4)

103.3(3)

102.0(2)

109.8(4)

116.1(4)

112.7(4)

108.8(4)

107.6(2)

105.6(3)

112.7(2)

113.2(3)

125.0(4)

125.8(3)

108.7(2)

126.2(4)

125.5(4)

108.3(4)

115.0(3)

116.2(4)

Symmetry transformations used to generate equivalent atoms:

Tab.23: Anisotropic displacement parameters (A^2 x 10^3) for 72. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]

U11

U22

U33

U23

U13

U12

O(1)

30(1)

17(1)

32(1)

0(1)

25(1)

-7(1)

O(2)

29(1)

18(1)

27(1)

10(1)

23(1)

7(1)

O(3)

41(1)

23(2)

24(1)

4(1)

26(1)

2(1)

O(4)

28(1)

16(1)

28(1)

9(1)

20(1)

10(1)

I(1)

34(1)

29(1)

23(1)

-7(1)

20(1)

-3(1)

I(2)

28(1)

27(1)

35(1)

-6(1)

25(1)

-9(1)


[Seite 125↓]

Tab.24: Torsion angles [deg] for 72.

C(5)-C(1)-C(2)-C(3)

C(6)-C(1)-C(2)-C(3)

C(8)-C(1)-C(2)-C(3)

C(1)-C(2)-C(3)-C(4)

C(2)-C(3)-C(4)-C(5)

C(2)-C(3)-C(4)-C(7)

C(2)-C(3)-C(4)-C(9)

C(6)-C(1)-C(5)-C(4)

C(8)-C(1)-C(5)-C(4)

C(2)-C(1)-C(5)-C(4)

C(3)-C(4)-C(5)-C(1)

C(7)-C(4)-C(5)-C(1)

C(9)-C(4)-C(5)-C(1)

C(5)-C(1)-C(6)-I(1)

C(8)-C(1)-C(6)-I(1)

C(2)-C(1)-C(6)-I(1)

C(5)-C(4)-C(7)-I(2)

C(3)-C(4)-C(7)-I(2)

C(9)-C(4)-C(7)-I(2)

C(5)-C(1)-C(8)-O(1)

C(6)-C(1)-C(8)-O(1)

C(2)-C(1)-C(8)-O(1)

C(5)-C(1)-C(8)-O(2)

C(6)-C(1)-C(8)-O(2)

C(2)-C(1)-C(8)-O(2)

C(5)-C(4)-C(9)-O(3)

C(3)-C(4)-C(9)-O(3)

C(7)-C(4)-C(9)-O(3)

C(5)-C(4)-C(9)-O(4)

C(3)-C(4)-C(9)-O(4)

C(7)-C(4)-C(9)-O(4)

O(1)-C(8)-O(2)-C(10)

C(1)-C(8)-O(2)-C(10)

O(3)-C(9)-O(4)-C(11)

C(4)-C(9)-O(4)-C(11)

17.0(4)

-102.4(3)

141.7(3)

-36.3(4)

42.1(4)

161.4(3)

-77.1(3)

127.8(4)

-109.4(4)

9.7(4)

-31.2(4)

-154.8(3)

85.3(4)

57.7(4)

-69.8(3)

174.5(3)

168.2(2)

53.2(3)

-68.9(4)

-149.6(4)

-25.1(5)

91.5(4)

37.8(4)

162.3(3)

-81.0(3)

-125.9(4)

-13.6(5)

112.9(4)

56.1(4)

168.4(3)

-65.1(4)

-0.5(6)

172.1(3)

4.8(6)

-177.2(3)

Symmetry transformations used to generate equivalent atoms:


[Seite 126↓]

V.1.2. Röntgenstrukturdaten von 90

Tab.25: Crystal data and structure refinement for 90.

Identification code

doro9

Empirical formula

C7 H9 Br3

Formula weight

332.87

Temperature

180(2) K

Wavelength

0.71073 A

Crystal system, space group

Monoclinic, P 21/c

Unit cell dimensions

a = 10.140(11) A alpha = 90.05(6) deg.

b = 8.393(6) A beta = 93.34(7) deg.

c = 11.444(8) A gamma = 90.03(7) deg.

Volume

972.3(14) A^3

Z, Calculated density

4, 2.274 Mg/m^3

Absorption coefficient

12.378 mm^-1

F(000)

624

Crystal size

0.72 x 0.42 x 0.20 mm

Theta range for data collection

2.01 to 25.25 deg.

Limiting indices

-12<=h<=12, -10<=k<=10, -13<=l<=13

Reflections collected / unique

5031 / 1756 [R(int) = 0.0579]

Completeness to theta = 25.25

99.9 %

Max. and min. transmission

0.1909 and 0.0406

Refinement method

Full-matrix least-squares on F^2

Data / restraints / parameters

1756 / 0 / 93

Goodness-of-fit on F^2

1.052

Final R indices [I>2sigma(I)]

R1 = 0.0503, wR2 = 0.1222

R indices (all data)

R1 = 0.0712, wR2 = 0.1394

Largest diff. peak and hole

1.069 and -0.651 e.A^-3


[Seite 127↓]

Tab.26: Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 90. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.

 

x

y

z

U(eq)

C(1)

7399(7)

6227(9)

7949(6)

52(2)

C(2)

7477(7)

5082(8)

6961(5)

42(1)

     

    

C(3)

6393(7)

5097(9)

5961(6)

50(2)

C(4)

6933(8)

3744(8)

5199(6)

49(2)

C(5)

8139(7)

3347(8)

5974(6)

42(1)

C(6)

8750(7)

4969(9)

6294(6)

46(2)

C(7)

7645(8)

3267(8)

7205(6)

48(2)

Br(1)

7516(1)

8398(1)

7409(1)

79(1)

Br(2)

5824(1)

5877(1)

8794(1)

74(1)

Br(3)

9215(1)

1637(1)

5421(1)

62(1)

Tab.27: Bond lengths [A] and angles [deg] for 90.

C(1)-C(2)

C(1)-Br(1)

C(1)-Br(2)

C(2)-C(3)

C(2)-C(6)

C(2)-C(7)

C(2)-C(5)

C(3)-C(4)

C(4)-C(5)

C(5)-C(7)

C(5)-C(6)

C(5)-Br(3)

C(2)-C(1)-Br(1)

C(2)-C(1)-Br(2)

Br(1)-C(1)-Br(2)

C(1)-C(2)-C(3)

C(1)-C(2)-C(6)

C(3)-C(2)-C(6)

C(1)-C(2)-C(7)

C(3)-C(2)-C(7)

C(6)-C(2)-C(7)

C(1)-C(2)-C(5)

C(3)-C(2)-C(5)

C(6)-C(2)-C(5)

C(7)-C(2)-C(5)

C(2)-C(3)-C(4)

C(5)-C(4)-C(3)

C(4)-C(5)-C(7)

1.489(9)

1.931(8)

1.937(8)

1.540(9)

1.541(9)

1.557(10)

1.984(9)

1.550(10)

1.506(9)

1.525(10)

1.530(10)

1.932(7)

111.0(5)

111.3(5)

111.8(4)

119.5(6)

119.9(6)

102.4(5)

120.3(6)

102.0(6)

86.7(5)

160.1(5)

80.4(4)

49.5(4)

49.2(4)

98.7(5)

97.7(5)

104.7(6)


[Seite 128↓]

C(4)-C(5)-C(6)

C(7)-C(5)-C(6)

C(4)-C(5)-Br(3)

C(7)-C(5)-Br(3)

C(6)-C(5)-Br(3)

C(4)-C(5)-C(2)

C(7)-C(5)-C(2)

C(6)-C(5)-C(2)

Br(3)-C(5)-C(2)

C(5)-C(6)-C(2)

C(5)-C(7)-C(2)

104.3(5)

88.2(5)

115.3(5)

119.5(4)

120.7(5)

83.2(4)

50.7(4)

50.0(4)

161.5(4)

80.5(5)

80.1(5)

Symmetry transformations used to generate equivalent atoms:

Tab.28: Anisotropic displacement parameters (A^2 x 10^3) for 90. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]

 

U11

U22

U33

U23

U13

U12

C(1)

34(4)

66(5)

55(4)

-8(3)

-7(3)

9(3)

C(2)

31(4)

48(3)

47(3)

-3(3)

-1(3)

4(3)

C(3)

35(4)

60(4)

52(3)

0(3)

-3(3)

7(3)

C(4)

53(5)

50(4)

43(3)

0(3)

-4(3)

3(3)

C(5)

33(4)

43(3)

49(3)

-1(3)

-6(3)

9(3)

C(6)

29(4)

49(4)

61(4)

-4(3)

4(3)

-1(3)

C(7)

45(4)

51(4)

46(3)

4(3)

-4(3)

4(3)

Br(1)

88(1)

52(1)

95(1)

-15(1)

-10(1)

7(1)

Br(2)

54(1)

104(1)

65(1)

-15(1)

13(1)

15(1)

Br(3)

52(1)

65(1)

68(1)

-18(1)

-6(1)

17(1)

Tab.29: Torsion angles [deg] for 90.

Br(1)-C(1)-C(2)-C(3)

Br(2)-C(1)-C(2)-C(3)

Br(1)-C(1)-C(2)-C(6)

Br(2)-C(1)-C(2)-C(6)

Br(1)-C(1)-C(2)-C(7)

Br(2)-C(1)-C(2)-C(7)

Br(1)-C(1)-C(2)-C(5)

Br(2)-C(1)-C(2)-C(5)

C(1)-C(2)-C(3)-C(4)

-63.1(8)

62.1(8)

64.5(7)

-170.3(5)

169.6(5)

-65.3(7)

117.0(16)

-117.9(16)

179.7(6)


[Seite 129↓]

C(6)-C(2)-C(3)-C(4)

C(7)-C(2)-C(3)-C(4)

C(5)-C(2)-C(3)-C(4)

C(2)-C(3)-C(4)-C(5)

C(3)-C(4)-C(5)-C(7)

C(3)-C(4)-C(5)-C(6)

C(3)-C(4)-C(5)-Br(3)

C(3)-C(4)-C(5)-C(2)

C(1)-C(2)-C(5)-C(4)

C(3)-C(2)-C(5)-C(4)

C(6)-C(2)-C(5)-C(4)

C(7)-C(2)-C(5)-C(4)

C(1)-C(2)-C(5)-C(7)

C(3)-C(2)-C(5)-C(7)

C(6)-C(2)-C(5)-C(7)

C(1)-C(2)-C(5)-C(6)

C(3)-C(2)-C(5)-C(6)

C(7)-C(2)-C(5)-C(6)

C(1)-C(2)-C(5)-Br(3)

C(3)-C(2)-C(5)-Br(3)

C(6)-C(2)-C(5)-Br(3)

C(7)-C(2)-C(5)-Br(3)

C(4)-C(5)-C(6)-C(2)

C(7)-C(5)-C(6)-C(2)

Br(3)-C(5)-C(6)-C(2)

C(1)-C(2)-C(6)-C(5)

C(3)-C(2)-C(6)-C(5)

C(7)-C(2)-C(6)-C(5)

C(4)-C(5)-C(7)-C(2)

C(6)-C(5)-C(7)-C(2)

Br(3)-C(5)-C(7)-C(2)

C(1)-C(2)-C(7)-C(5)

C(3)-C(2)-C(7)-C(5)

C(6)-C(2)-C(7)-C(5)

44.4(7)

-44.9(7)

-0.3(5)

0.4(7)

45.9(7)

-46.0(7)

179.3(5)

-0.3(5)

-179.7(17)

0.3(5)

-115.1(6)

115.4(6)

64.9(18)

-115.1(6)

129.5(6)

-64.6(18)

115.5(6)

-129.5(6)

1(3)

-178.6(14)

66.0(14)

-63.5(14)

68.1(6)

-36.7(5)

-160.3(5)

159.2(6)

-65.7(6)

35.9(4)

-68.0(6)

36.3(5)

161.0(5)

-159.1(7)

65.9(6)

-36.0(5)

Symmetry transformations used to generate equivalent atoms:


[Seite 130↓]

V.1.3. Röntgenstrukturdaten von 108a

Tab.30: Crystal data and structure refinement for 108a.

Identification code

c:\neubauer\petra\doro10

Empirical formula

C27 H22 Br2 O

Formula weight

522.27

Temperature

180(2) K

Wavelength

0.71073 A

Crystal system, space group

Orthorhombic, P 21 21 21

Unit cell dimensions

a = 8.3446(13) A alpha = 90 deg.

b = 14.963(3) A beta = 90 deg.

c = 17.611(3) A gamma = 90 deg.

Volume

2198.9(7) A^3

Z, Calculated density

4, 1.578 Mg/m^3

Absorption coefficient

3.703 mm^-1

F(000)

1048

Crystal size

0.39 x 0.20 x 0.08 mm

Theta range for data collection

2.31 to 25.50 deg.

Limiting indices

-10<=h<=9, -18<=k<=18, -21<=l<=21

Reflections collected / unique

14660 / 4074 [R(int) = 0.0977]

Completeness to theta = 25.50

99.3 %

Max. and min. transmission

0.7560 and 0.3261

Refinement method

Full-matrix least-squares on F^2

Data / restraints / parameters

4074 / 6 / 282

Goodness-of-fit on F^2

1.114

Final R indices [I>2sigma(I)]

R1 = 0.0869, wR2 = 0.1989

R indices (all data)

R1 = 0.1071, wR2 = 0.2074

Absolute structure parameter

0.05(3)

Extinction coefficient

0.037(3)

Largest diff. peak and hole

0.612 and -0.706 e.A^-3


[Seite 131↓]


[Seite 132↓]

Tab.31: Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 108a. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.

x

y

z

U(eq)

C(1)

4031(14)

-2470(7)

2730(6)

36(3)

C(2)

3700(15)

-1766(7)

2096(6)

48(3)

C(3)

4540(30)

-860(9)

1990(9)

44(4)

C(3S)

3610(30)

-2046(13)

572(10)

44(4)

C(4)

3150(20)

-445(13)

1420(8)

37(4)

C(4S)

2650(30)

-1075(15)

597(11)

37(4)

C(5)

1653(17)

-1139(9)

1398(7)

58(3)

C(6)

1650(20)

-2069(11)

1167(10)

85(6)

C(7)

3272(16)

-2378(7)

1402(6)

54(4)

C(8)

3464(15)

-3331(7)

1736(6)

39(3)

C(9)

5271(17)

-3457(6)

1910(6)

45(3)

C(10)

6426(17)

-3959(8)

1543(7)

49(3)

C(11)

7978(19)

-3918(9)

1907(9)

63(4)

C(12)

8353(17)

-3366(9)

2521(8)

55(4)

C(13)

7098(16)

-2871(9)

2855(7)

48(3)

C(14)

5612(15)

-2918(7)

2553(6)

44(3)

C(16)

2130(30)

-1259(16)

2188(10)

146(12)

C(17)

3710(15)

-2148(8)

3546(5)

40(3)

C(18)

2642(17)

-2597(9)

4024(7)

53(3)

C(19)

2390(20)

-2298(10)

4769(7)

65(4)

C(20)

3100(19)

-1536(8)

5035(7)

53(4)

C(21)

4273(17)

-1096(8)

4569(7)

50(3)

C(22)

4524(17)

-1429(7)

3834(7)

51(3)

C(23)

2613(15)

-4098(8)

1400(6)

40(3)

C(24)

2400(20)

-4179(10)

609(7)

68(4)

C(25)

1650(19)

-4941(11)

349(9)

67(4)

C(26)

1087(17)

-5571(11)

790(9)

67(4)

C(27)

1401(17)

-5532(8)

1570(7)

53(3)

C(28)

2125(15)

-4791(7)

1854(6)

40(3)

Br(1)

-309(2)

-471(1)

1225(1)

58(1)

     
     

    

Br(2)

5128(3)

-2192(1)

663(1)

48(1)

Br(2S)

5879(4)

-1221(2)

1765(2)

48(1)

O(15)

2901(10)

-3150(5)

2529(4)

40(2)


[Seite 133↓]

Tab.32: Bond lengths [A] and angles [deg] for 108a.

C(1)-O(15)

C(1)-C(14)

C(1)-C(17)

C(1)-C(2)

C(2)-C(16)

C(2)-C(3)

C(2)-C(7)

C(3)-C(4)

C(3S)-C(4S)

C(4)-C(5)

C(4)-C(16)

C(5)-C(6)

C(5)-C(16)

C(5)-Br(1)

C(6)-C(7)

C(7)-C(8)

C(7)-Br(2)

C(8)-C(23)

C(8)-O(15)

C(8)-C(9)

C(9)-C(10)

C(9)-C(14)

C(10)-C(11)

C(11)-C(12)

C(12)-C(13)

C(13)-C(14)

C(17)-C(22)

C(17)-C(18)

C(18)-C(19)

C(19)-C(20)

C(20)-C(21)

C(21)-C(22)

C(23)-C(28)

C(23)-C(24)

C(24)-C(25)

1.432(13)

1.512(16)

1.540(14)

1.559(15)

1.52(2)

1.538(17)

1.568(15)

1.65(2)

1.66(2)

1.63(2)

2.01(4)

1.45(2)

1.46(2)

.943(14)

1.49(2)

1.552(15)

2.042(11)

1.473(16)

1.498(12)

1.550(19)

1.384(17)

1.419(15)

1.45(2)

1.39(2)

1.411(19)

1.350(18)

1.370(16)

1.398(17)

1.402(17)

1.37(2)

1.438(19)

1.402(17)

1.372(15)

1.408(17)

1.38(2)

C(25)-C(26)

C(26)-C(27)

C(27)-C(28)

O(15)-C(1)-C(14)

O(15)-C(1)-C(17)

C(14)-C(1)-C(17)

O(15)-C(1)-C(2)

C(14)-C(1)-C(2)

C(17)-C(1)-C(2)

C(16)-C(2)-C(3)

C(16)-C(2)-C(1)

C(3)-C(2)-C(1)

C(16)-C(2)-C(7)

C(3)-C(2)-C(7)

C(1)-C(2)-C(7)

C(2)-C(3)-C(4)

C(5)-C(4)-C(3)

C(5)-C(4)-C(16)

C(3)-C(4)-C(16)

C(6)-C(5)-C(16)

C(6)-C(5)-C(4)

C(16)-C(5)-C(4)

C(6)-C(5)-Br(1)

C(16)-C(5)-Br(1)

C(4)-C(5)-Br(1)

C(5)-C(6)-C(7)

C(6)-C(7)-C(8)

C(6)-C(7)-C(2)

C(8)-C(7)-C(2)

C(6)-C(7)-Br(2)

C(8)-C(7)-Br(2)

C(2)-C(7)-Br(2)

C(23)-C(8)-O(15)

C(23)-C(8)-C(9)

O(15)-C(8)-C(9)

C(23)-C(8)-C(7)

O(15)-C(8)-C(7)

C(9)-C(8)-C(7)

C(10)-C(9)-C(14)

C(10)-C(9)-C(8)

C(14)-C(9)-C(8)

1.31(2)

1.399(19)

1.359(17)

102.0(8)

109.7(9)

118.8(10)

100.8(8)

107.9(9)

115.3(9)

88.0(15)

114.4(14)

127.0(10)

100.2(10)

121.6(9)

101.8(8)

95.0(13)

108.2(13)

45.7(8)

70.2(10)

98.7(13)

128.4(14)

81.2(15)

116.6(11)

116.3(10)

108.9(10)

102.6(12)

119.0(12)

104.0(9)

102.5(8)

118.1(10)

106.8(8)

104.1(6)

111.4(9)

117.0(9)

98.2(9)

120.9(10)

98.9(7)

106.7(9)

122.9(13)

130.6(11)

106.5(10)


[Seite 134↓]

C(9)-C(10)-C(11)

C(12)-C(11)-C(10)

C(11)-C(12)-C(13)

C(14)-C(13)-C(12)

C(13)-C(14)-C(9)

C(13)-C(14)-C(1)

C(9)-C(14)-C(1)

C(5)-C(16)-C(2)

C(5)-C(16)-C(4)

C(2)-C(16)-C(4)

C(22)-C(17)-C(18)

C(22)-C(17)-C(1)

C(18)-C(17)-C(1)

C(17)-C(18)-C(19)

C(20)-C(19)-C(18)

C(19)-C(20)-C(21)

C(22)-C(21)-C(20)

C(17)-C(22)-C(21)

C(28)-C(23)-C(24)

C(28)-C(23)-C(8)

C(24)-C(23)-C(8)

C(25)-C(24)-C(23)

C(26)-C(25)-C(24)

C(25)-C(26)-C(27)

C(28)-C(27)-C(26)

C(27)-C(28)-C(23)

C(1)-O(15)-C(8)

113.1(12)

124.7(12)

117.9(13)

119.3(12)

121.8(12)

134.2(11)

103.9(10)

101.2(14)

53.1(11)

82.2(15)

118.0(10)

120.3(10)

121.6(10)

120.4(13)

121.5(14)

118.7(12)

117.8(11)

123.2(12)

118.4(12)

119.8(10)

121.6(11)

117.1(14)

124.1(14)

119.1(13)

118.6(13)

122.2(11)

98.8(7)

Symmetry transformations used to generate equivalent atoms:


[Seite 135↓]

Tab.33: Anisotropic displacement parameters (A^2 x 10^3) for 108a. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]

U11

U22

U33

U23

U13

U12

C(1)

40(7)

37(6)

32(5)

6(4)

5(5)

-6(5)

C(2)

72(9)

26(5)

46(6)

-10(5)

-20(6)

0(6)

C(3)

92(14)

16(6)

23(6)

-5(5)

-14(8)

0(8)

C(3S)

92(14)

16(6)

23(6)

-5(5)

-14(8)

0(8)

C(4)

47(10)

47(9)

19(6)

-4(6)

-6(6)

5(8)

C(4S)

47(10)

47(9)

19(6)

-4(6)

-6(6)

5(8)

C(5)

54(9)

61(8)

59(8)

5(7)

11(6)

1(7)

       

      

C(6)

109(14)

76(10)

71(10)

-22(9)

-54(10)

28(10)

C(7)

101(12)

37(6)

25(6)

-6(5)

17(6)

10(7)

C(8)

59(8)

29(5)

29(5)

-3(4)

15(5)

-2(5)

C(9)

65(8)

24(5)

45(6)

5(4)

0(6)

-8(5)

C(10)

60(9)

36(7)

51(7)

-5(5)

23(6)

3(6)

C(11)

63(10)

42(7)

85(10)

-1(7)

13(8)

16(7)

C(12)

35(8)

53(8)

77(10)

23(7)

4(7)

-8(6)

C(13)

55(9)

52(7)

36(6)

16(5)

-2(6)

-6(6)

C(14)

50(9)

37(6)

44(6)

9(5)

8(6)

11(5)

C(16)

180(20)

171(19)

86(12)

-101(13)

-105(14)

144(19)

C(17)

50(8)

47(6)

22(5)

7(4)

5(4)

-3(6)

C(18)

55(9)

55(8)

48(7)

-8(6)

-2(6)

-10(6)

C(19)

108(13)

60(9)

29(6)

3(6)

-2(7)

0(8)

C(20)

89(11)

43(7)

28(6)

-4(5)

2(6)

-5(7)

C(21)

65(9)

32(6)

54(7)

-3(5)

-3(6)

10(6)

C(22)

68(9)

32(5)

54(6)

-6(5)

-4(7)

3(6)

C(23)

46(8)

45(6)

30(6)

-3(5)

9(5)

2(5)

C(24)

115(14)

53(8)

38(7)

-6(6)

-16(8)

4(8)

C(25)

69(11)

73(10)

58(8)

-24(8)

-15(8)

-3(9)

C(26)

49(9)

72(10)

79(10)

-49(9)

-8(7)

5(8)

C(27)

75(10)

34(6)

51(7)

-5(6)

17(6)

0(7)

C(28)

55(8)

28(5)

36(6)

15(4)

2 0(5)

1(5)

Br(1)

67(1)

67(1)

39(1)

8(1)

-4(1)

19(1)

Br(2)

64(1)

45(1)

34(1)

3(1)

10(1)

-2(1)

Br(2S)

64(1)

45(1)

34(1)

3(1)

10(1)

-2(1)

O(15)

58(6)

40(4)

23(4)

1(3)

9(3)

-1(4)

Tab.34: Torsion angles [deg] for 108a.

O(15)-C(1)-C(2)-C(16)

C(14)-C(1)-C(2)-C(16)

C(17)-C(1)-C(2)-C(16)

O(15)-C(1)-C(2)-C(3)

C(14)-C(1)-C(2)-C(3)

C(17)-C(1)-C(2)-C(3)

72.9(12)

179.4(11)

-45.1(15)

179.9(12)

-73.5(15)

61.9(17)


[Seite 136↓]

O(15)-C(1)-C(2)-C(7)

C(14)-C(1)-C(2)-C(7)

C(17)-C(1)-C(2)-C(7)

C(16)-C(2)-C(3)-C(4)

C(1)-C(2)-C(3)-C(4)

C(7)-C(2)-C(3)-C(4)

C(2)-C(3)-C(4)-C(5)

C(2)-C(3)-C(4)-C(16)

C(3)-C(4)-C(5)-C(6)

C(16)-C(4)-C(5)-C(6)

C(3)-C(4)-C(5)-C(16)

C(3)-C(4)-C(5)-Br(1)

C(16)-C(4)-C(5)-Br(1)

C(16)-C(5)-C(6)-C(7)

C(4)-C(5)-C(6)-C(7)

Br(1)-C(5)-C(6)-C(7)

C(5)-C(6)-C(7)-C(8)

C(5)-C(6)-C(7)-C(2)

C(5)-C(6)-C(7)-Br(2)

C(16)-C(2)-C(7)-C(6)

C(3)-C(2)-C(7)-C(6)

C(1)-C(2)-C(7)-C(6)

C(16)-C(2)-C(7)-C(8)

C(3)-C(2)-C(7)-C(8)

C(1)-C(2)-C(7)-C(8)

C(16)-C(2)-C(7)-Br(2)

C(3)-C(2)-C(7)-Br(2)

C(1)-C(2)-C(7)-Br(2)

C(6)-C(7)-C(8)-C(23)

C(2)-C(7)-C(8)-C(23)

Br(2)-C(7)-C(8)-C(23)

C(6)-C(7)-C(8)-O(15)

C(2)-C(7)-C(8)-O(15)

Br(2)-C(7)-C(8)-O(15)

C(6)-C(7)-C(8)-C(9)

C(2)-C(7)-C(8)-C(9)

Br(2)-C(7)-C(8)-C(9)

C(23)-C(8)-C(9)-C(10)

O(15)-C(8)-C(9)-C(10)

C(7)-C(8)-C(9)-C(10)

C(23)-C(8)-C(9)-C(14)

-34.2(9)

72.3(10)

-152.2(10)

-43.6(11)

-162.9(11)

57.2(15)

7.8(14)

33.7(9)

-59.1(19)

-94.1(16)

35.0(13)

149.9(10)

114.9(11)

-52.8(18)

33(2)

-178.1(9)

141.7(11)

28.5(14)

-86.2(13)

5.4(16)

-88.6(15)

123.1(12)

-119.2(15)

146.9(13)

-1.4(10)

129.7(14)

35.7(14)

-112.5(8)

42.1(15)

156.2(10)

-94.7(11)

-79.5(12)

34.5(10)

143.7(7)

179.2(10)

-66.8(9)

42.3(9)

32.4(16)

151.5(11)

-106.6(12)

-148.8(9)


[Seite 137↓]

O(15)-C(8)-C(9)-C(14)

C(7)-C(8)-C(9)-C(14)

C(14)-C(9)-C(10)-C(11)

C(8)-C(9)-C(10)-C(11)

C(9)-C(10)-C(11)-C(12)

C(10)-C(11)-C(12)-C(13)

C(11)-C(12)-C(13)-C(14)

C(12)-C(13)-C(14)-C(9)

C(12)-C(13)-C(14)-C(1)

C(10)-C(9)-C(14)-C(13)

C(8)-C(9)-C(14)-C(13)

C(10)-C(9)-C(14)-C(1)

C(8)-C(9)-C(14)-C(1)

O(15)-C(1)-C(14)-C(13)

C(17)-C(1)-C(14)-C(13)

C(2)-C(1)-C(14)-C(13)

O(15)-C(1)-C(14)-C(9)

C(17)-C(1)-C(14)-C(9)

C(2)-C(1)-C(14)-C(9)

C(6)-C(5)-C(16)-C(2)

C(4)-C(5)-C(16)-C(2)

Br(1)-C(5)-C(16)-C(2)

C(6)-C(5)-C(16)-C(4)

Br(1)-C(5)-C(16)-C(4)

C(3)-C(2)-C(16)-C(5)

C(1)-C(2)-C(16)-C(5)

C(7)-C(2)-C(16)-C(5)

C(3)-C(2)-C(16)-C(4)

C(1)-C(2)-C(16)-C(4)

C(7)-C(2)-C(16)-C(4)

C(3)-C(4)-C(16)-C(5)

C(5)-C(4)-C(16)-C(2)

C(3)-C(4)-C(16)-C(2)

O(15)-C(1)-C(17)-C(22)

C(14)-C(1)-C(17)-C(22)

C(2)-C(1)-C(17)-C(22)

O(15)-C(1)-C(17)-C(18)

C(14)-C(1)-C(17)-C(18)

C(2)-C(1)-C(17)-C(18)

C(22)-C(17)-C(18)-C(19)

C(1)-C(17)-C(18)-C(19)

-29.7(10)

72.2(10)

3.4(16)

-178.0(11)

-6.1(18)

6(2)

-2.8(18)

0.4(17)

-177.2(11)

-0.9(16)

-179.8(10)

177.3(10)

-1.6(10)

-147.7(12)

-27.0(19)

106.6(14)

34.4(10)

155.2(9)

-71.2(10)

56.5(19)

-71.3(17)

-178.0(11)

127.8(15)

-106.7(13)

84.6(17)

-145.3(14)

-37.2(19)

34.7(9)

164.9(9)

-87.1(9)

-144.6(13)

110.3(11)

-34.3(9)

-172.6(10)

70.6(14)

-59.8(15)

10.0(16)

-106.7(14)

122.9(13)

2(2)

179.1(12)


[Seite 138↓]

C(17)-C(18)-C(19)-C(20)

C(18)-C(19)-C(20)-C(21)

C(19)-C(20)-C(21)-C(22)

C(18)-C(17)-C(22)-C(21)

C(1)-C(17)-C(22)-C(21)

C(20)-C(21)-C(22)-C(17)

O(15)-C(8)-C(23)-C(28)

C(9)-C(8)-C(23)-C(28)

C(7)-C(8)-C(23)-C(28)

O(15)-C(8)-C(23)-C(24)

C(9)-C(8)-C(23)-C(24)

C(7)-C(8)-C(23)-C(24)

C(28)-C(23)-C(24)-C(25)

C(8)-C(23)-C(24)-C(25)

C(23)-C(24)-C(25)-C(26)

C(24)-C(25)-C(26)-C(27)

C(25)-C(26)-C(27)-C(28)

C(26)-C(27)-C(28)-C(23)

C(24)-C(23)-C(28)-C(27)

C(8)-C(23)-C(28)-C(27)

C(14)-C(1)-O(15)-C(8)

C(17)-C(1)-O(15)-C(8)

C(2)-C(1)-O(15)-C(8)

C(23)-C(8)-O(15)-C(1)

C(9)-C(8)-O(15)-C(1)

C(7)-C(8)-O(15)-C(1)

4(2)

-7(2)

6(2)

-3.4(19)

179.2(11)

-0.1(19)

-32.5(15)

79.3(14)

-147.9(11)

153.1(12)

-95.1(15)

37.7(18)

3(2)

177.3(13)

2(3)

-7(3)

7(2)

-3(2)

-2(2)

-177.0(12)

-53.4(9)

179.8(9)

57.8(9)

173.6(10)

50.3(9)

-58.1(10)

Symmetry transformations used to generate equivalent atoms:

V.1.4. Röntgenstrukturdaten von 108b


[Seite 139↓]

Tab.35: Crystal data and structure refinement for 108b.

Identification code

c:\neubauer\petra\doro11

Empirical formula

C27 H22 Br2 O

Formula weight

522.27

Temperature

180(2) K

Wavelength

0.71073 A

Crystal system, space group

Monoclinic, P 21/c

 

Unit cell dimensions

a = 14.140(8) A alpha = 90 deg.

b = 10.525(3) A beta = 112.88(3) deg.

c = 15.645(6) A gamma = 90 deg.

Volume

2145.0(17) A^3

Z, Calculated density

4, 1.617 Mg/m^3

Absorption coefficient

3.796 mm^-1

F(000)

1048

Crystal size

0.48 x 0.40 x 0.20 mm

Theta range for data collection

1.56 to 25.24 deg.

Limiting indices

-16<=h<=16, 0<=k<=12, -18<=l<=18

Reflections collected / unique

4246 / 3886 [R(int) = 0.0256]

Completeness to theta = 25.24

99.9 %

Max. and min. transmission

0.5173 and 0.2630

Refinement method

Full-matrix least-squares on F^2

Data / restraints / parameters

3886 / 0 / 272

Goodness-of-fit on F^2

1.138

Final R indices [I>2sigma(I)]

R1 = 0.0441, wR2 = 0.1049

R indices (all data)

R1 = 0.0719, wR2 = 0.1271

Extinction coefficient

0.0019(4)

Largest diff. peak and hole

0.766 and -0.599 e.A^-3


[Seite 140↓]

Tab.36: Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 108b. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.

x

y

z

U(eq)

C(1)

2123(4)

1503(4)

-2275(3)

26(1)

C(2)

3320(4)

1500(4)

-1919(3)

27(1)

C(3)

3998(4)

432(4)

-1326(3)

33(1)

C(4)

5092(4)

896(5)

-1222(3)

34(1)

C(5)

4840(4)

2041(5)

-1912(3)

31(1)

C(6)

4540(4)

3256(5)

-1547(3)

32(1)

C(7)

3610(4)

2796(4)

-1364(3)

28(1)

C(8)

2528(4)

3431(4)

-1687(3)

26(1)

C(9)

2070(4)

3593(4)

-2742(3)

27(1)

     

    

C(10)

1938(4)

4640(5)

-3299(3)

34(1)

C(11)

1443(5)

4459(5)

-4253(4)

42(1)

C(12)

1133(4)

3262(5)

-4625(4)

41(1)

C(13)

1294(4)

2196(5)

-4053(3)

31(1)

C(14)

1760(3)

2383(4)

-3111(3)

25(1)

C(16)

3818(4)

1646(4)

-2646(3)

31(1)

C(17)

1624(4)

228(4)

-2358(3)

27(1)

C(18)

1718(4)

-649(4)

-2989(3)

31(1)

C(19)

1267(4)

-1837(5)

-3081(4)

36(1)

C(20)

729(4)

-2159(5)

-2542(4)

39(1)

C(21)

627(4)

-1291(5)

-1926(4)

39(1)

C(22)

1074(4)

-91(4)

-1828(3)

31(1)

C(23)

2394(4)

4563(4)

-1168(3)

28(1)

C(24)

1571(4)

4660(5)

-905(3)

34(1)

C(25)

1452(5)

5743(5)

-449(4)

42(1)

C(26)

2140(5)

6736(5)

-272(4)

44(1)

C(27)

2945(4)

6648(5)

-560(4)

43(1)

C(28)

3080(4)

5576(5)

-995(4)

38(1)

Br(1)

5935(1)

2338(1)

-2359(1)

41(1)

Br(2)

4055(1)

2600(1)

8(1)

38(1)

O(15)

1951(2)

2324(3)

-1595(2)

27(1)

Tab.37: Bond lengths [A] and angles [deg] for 108b.

C(1)-O(15)

C(1)-C(17)

C(1)-C(14)

C(1)-C(2)

C(2)-C(3)

C(2)-C(16)

C(2)-C(7)

C(3)-C(4)

C(4)-C(5)

C(5)-C(16)

C(5)-C(6)

C(5)-Br(1)

C(6)-C(7)

1.462(5)

1.498(6)

1.520(6)

1.562(7)

1.534(6)

1.560(6)

1.583(6)

1.569(7)

1.564(7)

1.513(7)

1.525(7)

1.957(5)

1.529(7)


[Seite 141↓]

C(7)-C(8)

C(7)-Br(2)

C(8)-O(15)

C(8)-C(23)

C(8)-C(9)

C(9)-C(10)

C(9)-C(14)

C(10)-C(11)

C(11)-C(12)

C(12)-C(13)

C(13)-C(14)

C(17)-C(22)

C(17)-C(18)

C(18)-C(19)

C(19)-C(20)

C(20)-C(21)

C(21)-C(22)

C(23)-C(24)

C(23)-C(28)

C(24)-C(25)

C(25)-C(26)

C(26)-C(27)

C(27)-C(28)

O(15)-C(1)-C(17)

O(15)-C(1)-C(14)

C(17)-C(1)-C(14)

O(15)-C(1)-C(2)

C(17)-C(1)-C(2)

C(14)-C(1)-C(2)

C(3)-C(2)-C(16)

C(3)-C(2)-C(1)

C(16)-C(2)-C(1)

C(3)-C(2)-C(7)

C(16)-C(2)-C(7)

C(1)-C(2)-C(7)

C(2)-C(3)-C(4)

C(5)-C(4)-C(3)

C(16)-C(5)-C(6)

C(16)-C(5)-C(4)

C(6)-C(5)-C(4)

C(16)-C(5)-Br(1)

1.563(7)

1.999(5)

1.461(5)

1.495(6)

1.530(6)

1.372(7)

1.397(6)

1.393(7)

1.385(7)

1.398(7)

1.374(7)

1.380(7)

1.395(7)

1.385(7)

1.379(7)

1.376(8)

1.394(7)

1.381(7)

1.394(7)

1.390(7)

1.380(8)

1.382(8)

1.369(7)

112.7(4)

99.8(3)

118.8(4)

101.8(3)

116.0(4)

105.3(4)

99.2(4)

123.6(4)

118.2(4)

109.4(4)

102.8(4)

102.0(4)

101.2(4)

102.6(4)

101.1(4)

101.9(4)

114.2(4)

115.3(3)


[Seite 142↓]

C(6)-C(5)-Br(1)

C(4)-C(5)-Br(1)

C(5)-C(6)-C(7)

C(6)-C(7)-C(8)

C(6)-C(7)-C(2)

C(8)-C(7)-C(2)

C(6)-C(7)-Br(2)

C(8)-C(7)-Br(2)

C(2)-C(7)-Br(2)

O(15)-C(8)-C(23)

O(15)-C(8)-C(9)

C(23)-C(8)-C(9)

O(15)-C(8)-C(7)

C(23)-C(8)-C(7)

C(9)-C(8)-C(7)

C(10)-C(9)-C(14)

C(10)-C(9)-C(8)

C(14)-C(9)-C(8)

C(9)-C(10)-C(11)

C(12)-C(11)-C(10)

C(11)-C(12)-C(13)

C(14)-C(13)-C(12)

C(13)-C(14)-C(9)

C(13)-C(14)-C(1)

C(9)-C(14)-C(1)

C(5)-C(16)-C(2)

C(22)-C(17)-C(18)

C(22)-C(17)-C(1)

C(18)-C(17)-C(1)

C(19)-C(18)-C(17)

C(20)-C(19)-C(18)

C(21)-C(20)-C(19)

C(20)-C(21)-C(22)

C(17)-C(22)-C(21)

C(24)-C(23)-C(28)

C(24)-C(23)-C(8)

C(28)-C(23)-C(8)

C(23)-C(24)-C(25)

C(26)-C(25)-C(24)

C(25)-C(26)-C(27)

C(28)-C(27)-C(26)

111.9(3)

111.7(3)

100.9(4)

127.6(4)

103.2(4)

100.3(4)

107.4(3)

104.6(3)

114.0(3)

112.9(4)

100.2(3)

114.0(4)

98.1(3)

118.7(4)

110.3(4)

121.7(4)

132.2(4)

106.1(4)

117.3(5)

121.3(5)

120.9(5)

117.6(5)

121.1(4)

134.1(4)

104.6(4)

92.4(4)

119.7(4)

121.5(4)

118.8(4)

120.2(5)

120.0(5)

119.9(5)

120.7(5)

119.5(5)

119.2(4)

121.3(4)

119.4(5)

119.9(5)

120.5(5)

119.3(5)

120.6(5)


[Seite 143↓]

C(27)-C(28)-C(23)

C(8)-O(15)-C(1)

120.4(5)

98.2(3)

Symmetry transformations used to generate equivalent atoms:


[Seite 144↓]

Tab.38: Anisotropic displacement parameters (A^2 x 10^3) for 108b. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]

U11

U22

U33

U23

U13

U12

C(1)

30(3)

25(2)

25(2)

-1(2)

12(2)

1(2)

C(2)

32(3)

21(2)

26(2)

-1(2)

9(2)

-3(2)

C(3)

40(3)

20(2)

36(3)

5(2)

12(2)

3(2)

C(4)

34(3)

28(3)

36(3)

0(2)

7(2)

6(2)

C(5)

28(3)

33(3)

34(3)

4(2)

14(2)

5(2)

C(6)

29(3)

28(3)

36(3)

2(2)

9(2)

-2(2)

C(7)

34(3)

25(2)

23(2)

-2(2)

7(2)

1(2)

C(8)

26(3)

22(2)

30(2)

-1(2)

12(2)

-2(2)

C(9)

27(3)

24(2)

28(2)

-1(2)

10(2)

1(2)

C(10)

40(3)

25(2)

33(3)

2(2)

9(2)

-1(2)

C(11)

61(4)

27(3)

33(3)

8(2)

13(3)

-2(3)

C(12)

53(4)

37(3)

25(3)

2(2)

6(2)

-5(3)

C(13)

32(3)

26(2)

32(3)

-3(2)

8(2)

-1(2)

C(14)

22(2)

21(2)

33(2)

1(2)

13(2)

0(2)

C(16)

33(3)

25(2)

36(3)

3(2)

16(2)

0(2)

C(17)

29(3)

20(2)

31(2)

3(2)

9(2)

1(2)

C(18)

34(3)

24(2)

37(3)

1(2)

15(2)

2(2)

C(19)

41(3)

22(2)

39(3)

-4(2)

8(2)

-1(2)

C(20)

35(3)

22(2)

49(3)

5(2)

6(2)

-7(2)

C(21)

33(3)

37(3)

44(3)

12(2)

13(2)

-2(2)

C(22)

33(3)

26(2)

35(3)

3(2)

13(2)

1(2)

C(23)

37(3)

21(2)

24(2)

0(2)

8(2)

2(2)

C(24)

40(3)

29(3)

33(3)

0(2)

14(2)

2(2)

C(25)

55(4)

35(3)

43(3)

1(2)

25(3)

11(3)

C(26)

57(4)

29(3)

38(3)

-4(2)

10(3)

11(3)

C(27)

42(3)

31(3)

47(3)

-8(2)

8(3)

-3(2)

C(28)

36(3)

30(3)

39(3)

-4(2)

6(2)

-4(2)

      

Br(1)

32(1)

44(1)

54(1)

4(1)

22(1)

2(1)

Br(2)

46(1)

38(1)

27(1)

1(1)

9(1)

2(1)

O(15)

36(2)

20(2)

29(2)

-3(1)

18(2)

-3(1)

Tab.39: Torsion angles [deg] for 108b.

O(15)-C(1)-C(2)-C(3)

C(17)-C(1)-C(2)-C(3)

C(14)-C(1)-C(2)-C(3)

O(15)-C(1)-C(2)-C(16)

C(17)-C(1)-C(2)-C(16)

C(14)-C(1)-C(2)-C(16)

O(15)-C(1)-C(2)-C(7)

C(17)-C(1)-C(2)-C(7)

C(14)-C(1)-C(2)-C(7)

C(16)-C(2)-C(3)-C(4)

C(1)-C(2)-C(3)-C(4)

C(7)-C(2)-C(3)-C(4)

C(2)-C(3)-C(4)-C(5)

C(3)-C(4)-C(5)-C(16)

C(3)-C(4)-C(5)-C(6)

C(3)-C(4)-C(5)-Br(1)

C(16)-C(5)-C(6)-C(7)

C(4)-C(5)-C(6)-C(7)

Br(1)-C(5)-C(6)-C(7)

C(5)-C(6)-C(7)-C(8)

C(5)-C(6)-C(7)-C(2)

C(5)-C(6)-C(7)-Br(2)

C(3)-C(2)-C(7)-C(6)

C(16)-C(2)-C(7)-C(6)

C(1)-C(2)-C(7)-C(6)

C(3)-C(2)-C(7)-C(8)

C(16)-C(2)-C(7)-C(8)

C(1)-C(2)-C(7)-C(8)

C(3)-C(2)-C(7)-Br(2)

C(16)-C(2)-C(7)-Br(2)

C(1)-C(2)-C(7)-Br(2)

C(6)-C(7)-C(8)-O(15)

C(2)-C(7)-C(8)-O(15)

Br(2)-C(7)-C(8)-O(15)

C(6)-C(7)-C(8)-C(23)

98.6(5)

-24.2(6)

-157.7(4)

-136.4(4)

100.8(5)

-32.7(5)

-24.7(4)

-147.5(4)

79.0(4)

44.4(4)

177.4(4)

-62.7(5)

-9.1(5)

-30.7(5)

77.4(5)

-154.3(3)

50.1(4)

-58.5(5)

173.3(3)

-130.1(4)

-15.8(4)

104.9(3)

83.0(4)

-21.7(4)

-144.6(4)

-144.2(4)

111.1(4)

-11.8(4)

-33.1(5)

-137.8(3)

99.3(4)

160.1(4)

44.5(4)

-73.7(3)

-78.1(6)


[Seite 145↓]

C(2)-C(7)-C(8)-C(23)

Br(2)-C(7)-C(8)-C(23)

C(6)-C(7)-C(8)-C(9)

C(2)-C(7)-C(8)-C(9)

Br(2)-C(7)-C(8)-C(9)

O(15)-C(8)-C(9)-C(10)

C(23)-C(8)-C(9)-C(10)

C(7)-C(8)-C(9)-C(10)

O(15)-C(8)-C(9)-C(14)

C(23)-C(8)-C(9)-C(14)

C(7)-C(8)-C(9)-C(14)

C(14)-C(9)-C(10)-C(11)

C(8)-C(9)-C(10)-C(11)

C(9)-C(10)-C(11)-C(12)

C(10)-C(11)-C(12)-C(13)

C(11)-C(12)-C(13)-C(14)

C(12)-C(13)-C(14)-C(9)

C(12)-C(13)-C(14)-C(1)

C(10)-C(9)-C(14)-C(13)

C(8)-C(9)-C(14)-C(13)

C(10)-C(9)-C(14)-C(1)

C(8)-C(9)-C(14)-C(1)

O(15)-C(1)-C(14)-C(13)

C(17)-C(1)-C(14)-C(13)

C(2)-C(1)-C(14)-C(13)

O(15)-C(1)-C(14)-C(9)

C(17)-C(1)-C(14)-C(9)

C(2)-C(1)-C(14)-C(9)

C(6)-C(5)-C(16)-C(2)

C(4)-C(5)-C(16)-C(2)

Br(1)-C(5)-C(16)-C(2)

C(3)-C(2)-C(16)-C(5)

C(1)-C(2)-C(16)-C(5)

C(7)-C(2)-C(16)-C(5)

O(15)-C(1)-C(17)-C(22)

C(14)-C(1)-C(17)-C(22)

C(2)-C(1)-C(17)-C(22)

O(15)-C(1)-C(17)-C(18)

C(14)-C(1)-C(17)-C(18)

C(2)-C(1)-C(17)-C(18)

C(22)-C(17)-C(18)-C(19)

166.3(4)

48.0(5)

56.1(6)

-59.5(4)

-177.8(3)

151.5(5)

30.6(8)

-105.8(6)

-28.3(5)

-149.2(4)

74.4(5)

2.6(8)

-177.2(5)

-2.6(9)

1.1(9)

0.5(8)

-0.5(7)

-175.8(5)

-1.1(8)

178.7(4)

175.4(5)

-4.8(5)

-147.9(5)

-25.1(8)

106.8(6)

36.3(4)

159.0(4)

-69.0(4)

-61.5(4)

56.4(4)

177.6(3)

-62.7(4)

161.1(4)

49.7(4)

-0.4(6)

-116.5(5)

116.4(5)

179.4(4)

63.3(6)

-63.7(6)

-0.3(7)


[Seite 146↓]

C(1)-C(17)-C(18)-C(19)

C(17)-C(18)-C(19)-C(20)

C(18)-C(19)-C(20)-C(21)

C(19)-C(20)-C(21)-C(22)

C(18)-C(17)-C(22)-C(21)

C(1)-C(17)-C(22)-C(21)

C(20)-C(21)-C(22)-C(17)

O(15)-C(8)-C(23)-C(24)

C(9)-C(8)-C(23)-C(24)

C(7)-C(8)-C(23)-C(24)

O(15)-C(8)-C(23)-C(28)

C(9)-C(8)-C(23)-C(28)

C(7)-C(8)-C(23)-C(28)

C(28)-C(23)-C(24)-C(25)

C(8)-C(23)-C(24)-C(25)

C(23)-C(24)-C(25)-C(26)

C(24)-C(25)-C(26)-C(27)

C(25)-C(26)-C(27)-C(28)

C(26)-C(27)-C(28)-C(23)

C(24)-C(23)-C(28)-C(27)

C(8)-C(23)-C(28)-C(27)

C(23)-C(8)-O(15)-C(1)

C(9)-C(8)-O(15)-C(1)

C(7)-C(8)-O(15)-C(1)

C(17)-C(1)-O(15)-C(8)

C(14)-C(1)-O(15)-C(8)

C(2)-C(1)-O(15)-C(8)

179.8(4)

-0.5(8)

1.1(8)

-0.9(8)

0.5(7)

-179.7(4)

0.2(8)

-19.9(6)

93.6(5)

-133.8(5)

164.1(4)

-82.4(6)

50.1(6)

-1.9(7)

-178.0(5)

1.3(8)

0.6(8)

-1.8(8)

1.2(8)

0.7(7)

176.9(5)

171.9(4)

50.2(4)

-62.2(4)

179.5(4)

-53.5(4)

54.6(4)

Symmetry transformations used to generate equivalent atoms:

V.1.5. Röntgenstrukturdaten von 149


[Seite 147↓]

Tab.40: Crystal data and structure refinement for 149.

Identification code

doro13

Empirical formula

C13 H13 Br

Formula weight

249.14

Temperature

180(2) K

Wavelength

0.71073 A

 

Crystal system, space group

Monoclinic, P 21/c

Unit cell dimensions

a = 6.1514(16) A alpha = 90 deg.

b = 15.048(3) A beta = 102.28(3) deg.

c = 11.742(3) A gamma = 90 deg.

Volume

1062.0(4) A^3

Z, Calculated density

4, 1.558 Mg/m^3

Absorption coefficient

3.826 mm^-1

F(000)

504

Crystal size

0.64 x 0.56 x 0.28 mm

Theta range for data collection

2.23 to 25.25 deg.

Limiting indices

-7<=h<=7, -18<=k<=18, -14<=l<=14

Reflections collected / unique

6709 / 1916 [R(int) = 0.0393]

Completeness to theta = 25.25

99.5 %

Max. and min. transmission

0.4139 and 0.1933

Refinement method

Full-matrix least-squares on F^2

Data / restraints / parameters

1916 / 0 / 151

Goodness-of-fit on F^2

0.986

Final R indices [I>2sigma(I)]

R1 = 0.0282, wR2 = 0.0734

R indices (all data)

R1 = 0.0336, wR2 = 0.0754

Largest diff. peak and hole

0.598 and -0.469 e.A^-3


[Seite 148↓]

Tab.41: Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 149. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.

x

y

z

U(eq)

C(1)

4373(4)

2338(2)

4561(2)

24(1)

C(2)

6166(4)

2941(2)

5293(2)

30(1)

C(3)

7813(4)

2199(2)

5711(2)

29(1)

C(4)

6464(3)

1359(1)

5822(2)

22(1)

C(5)

7489(4)

1506(2)

4767(2)

30(1)

C(6)

5648(5)

1841(2)

3782(2)

31(1)

C(7)

4031(4)

1628(2)

5442(2)

27(1)

C(8)

7270(4)

682(1)

6742(2)

23(1)

C(9)

6070(4)

514(1)

7601(2)

28(1)

    

C(10)

6868(4)

-87(2)

8501(2)

34(1)

C(11)

8857(4)

-531(2)

8547(2)

35(1)

C(12)

10046(4)

-380(2)

7695(2)

37(1)

C(13)

9277(4)

227(2)

6802(2)

31(1)

Br

1724(1)

2955(1)

3754(1)

35(1)

Tab.42: Bond lengths [A] and angles [deg] for 149.

C(1)-C(6)

C(1)-C(7)

C(1)-C(2)

C(1)-Br

C(2)-C(3)

C(2)-H(2A)

C(2)-H(2B)

C(3)-C(5)

C(3)-C(4)

C(3)-H(3)

C(4)-C(8)

C(4)-C(5)

C(4)-C(7)

C(5)-C(6)

C(5)-H(5)

C(6)-H(6A)

C(6)-H(6B)

C(7)-H(7A)

C(7)-H(7B)

C(8)-C(9)

C(8)-C(13)

C(9)-C(10)

C(9)-H(9)

C(10)-C(11)

C(10)-H(10)

C(11)-C(12)

C(11)-H(11)

C(12)-C(13)

C(12)-H(12)

C(13)-H(13)

C(6)-C(1)-C(7)

C(6)-C(1)-C(2)

1.522(3)

1.533(3)

1.541(3)

1.939(2)

1.517(3)

0.95(3)

1.02(3)

1.504(3)

1.533(3)

0.90(3)

1.491(3)

1.520(3)

1.523(3)

1.522(3)

0.97(3)

0.9900

0.9900

0.94(3)

1.05(3)

1.394(3)

1.400(3)

1.397(3)

0.9500

1.386(4)

0.9500

1.377(4)

0.9500

1.395(3)

0.9500

0.9500

102.99(19)

103.0(2)


[Seite 149↓]

C(7)-C(1)-C(2)

C(6)-C(1)-Br

C(7)-C(1)-Br

C(2)-C(1)-Br

C(3)-C(2)-C(1)

C(3)-C(2)-H(2A)

C(1)-C(2)-H(2A)

C(3)-C(2)-H(2B)

C(1)-C(2)-H(2B)

H(2A)-C(2)-H(2B)

C(5)-C(3)-C(2)

C(5)-C(3)-C(4)

C(2)-C(3)-C(4)

C(5)-C(3)-H(3)

C(2)-C(3)-H(3)

C(4)-C(3)-H(3)

C(8)-C(4)-C(5)

C(8)-C(4)-C(7)

C(5)-C(4)-C(7)

C(8)-C(4)-C(3)

C(5)-C(4)-C(3)

C(7)-C(4)-C(3)

C(3)-C(5)-C(4)

C(3)-C(5)-C(6)

C(4)-C(5)-C(6)

C(3)-C(5)-H(5)

C(4)-C(5)-H(5)

C(6)-C(5)-H(5)

C(5)-C(6)-C(1)

C(5)-C(6)-H(6A)

C(1)-C(6)-H(6A)

C(5)-C(6)-H(6B)

C(1)-C(6)-H(6B)

H(6A)-C(6)-H(6B)

C(4)-C(7)-C(1)

C(4)-C(7)-H(7A)

C(1)-C(7)-H(7A)

C(4)-C(7)-H(7B)

C(1)-C(7)-H(7B)

H(7A)-C(7)-H(7B)

C(9)-C(8)-C(13)

102.59(18)

115.38(15)

116.25(15)

114.74(16)

95.57(18)

111.3(17)

113.4(17)

114.0(16)

110.7(17)

111(2)

107.31(19)

60.08(15)

107.33(19)

120.5(17)

122.6(17)

122.7(17)

123.93(19)

123.24(19)

105.95(18)

121.51(18)

59.02(16)

105.78(18)

60.90(15)

106.9(2)

107.27(19)

120.3(16)

124.9(16)

121.2(16)

95.81(18)

112.6

112.6

112.6

112.6

110.1

96.64(17)

109.9(18)

112.1(18)

110.4(14)

112.9(16)

114(2)

118.1(2)


[Seite 150↓]

C(9)-C(8)-C(4)

C(13)-C(8)-C(4)

C(8)-C(9)-C(10)

C(8)-C(9)-H(9)

C(10)-C(9)-H(9)

C(11)-C(10)-C(9)

C(11)-C(10)-H(10)

C(9)-C(10)-H(10)

C(12)-C(11)-C(10)

C(12)-C(11)-H(11)

C(10)-C(11)-H(11)

C(11)-C(12)-C(13)

C(11)-C(12)-H(12)

C(13)-C(12)-H(12)

C(12)-C(13)-C(8)

C(12)-C(13)-H(13)

C(8)-C(13)-H(13)

120.2(2)

121.6(2)

120.6(2)

119.7

119.7

120.5(2)

119.8

119.8

119.5(2)

120.2

120.2

120.4(2)

119.8

119.8

120.8(2)

119.6

119.6

Symmetry transformations used to generate equivalent atoms:

Tab.43: Anisotropic displacement parameters (A^2 x 10^3) for 149. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]

U11

U22

U33

U23

U13

U12

C(1)

22(1)

25(1)

24(1)

3(1)

4(1)

0(1)

C(2)

37(1)

22(1)

29(1)

4(1)

-1(1)

-4(1)

C(3)

23(1)

29(1)

32(1)

7(1)

-2(1)

-6(1)

C(4)

21(1)

20(1)

24(1)

-1(1)

6(1)

0(1)

C(5)

28(1)

38(1)

26(1)

4(1)

12(1)

9(1)

C(6)

36(1)

37(1)

22(1)

-1(1)

9(1)

3(1)

C(7)

21(1)

29(1)

31(1)

7(1)

6(1)

-1(1)

C(8)

24(1)

19(1)

24(1)

-2(1)

2(1)

-1(1)

C(9)

33(1)

22(1)

30(1)

-1(1)

12(1)

1(1)

C(10)

50(2)

26(1)

28(1)

1(1)

11(1)

-2(1)

C(11)

46(1)

24(1)

31(1)

4(1)

-1(1)

1(1)

C(12)

32(1)

33(1)

44(1)

7(1)

3(1)

7(1)

C(13)

29(1)

30(1)

34(1)

4(1)

8(1)

2(1)

Br

27(1)

43(1)

34(1)

12(1)

4(1)

7(1)


[Seite 151↓]

Tab.44: Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 149.

x

y

z

U(eq)

H(2A)

6760(50)

3362(19)

4840(20)

36(7)

H(2B)

5580(50)

3240(20)

5940(30)

40(7)

H(3)

9180(50)

2299(17)

6160(20)

28(6)

H(5)

8750(50)

1182(19)

4610(20)

40(7)

H(6A)

4770

1351

3344

38

H(6B)

6211

2239

3239

38

H(7A)

3180(50)

1140(20)

5080(30)

45(8)

H(7B)

3450(40)

1890(20)

6150(20)

38(8)

H(9)

4697

811

7575

33

H(10)

6040

-191

9085

41

H(11)

9397

-938

9161

42

H(12)

11399

-691

7716

44

H(13)

10125

333

6228

37

Tab.45: Torsion angles [deg] for 149.

C(6)-C(1)-C(2)-C(3)

C(7)-C(1)-C(2)-C(3)

Br-C(1)-C(2)-C(3)

C(1)-C(2)-C(3)-C(5)

C(1)-C(2)-C(3)-C(4)

C(5)-C(3)-C(4)-C(8)

C(2)-C(3)-C(4)-C(8)

C(2)-C(3)-C(4)-C(5)

C(5)-C(3)-C(4)-C(7)

C(2)-C(3)-C(4)-C(7)

C(2)-C(3)-C(5)-C(4)

C(2)-C(3)-C(5)-C(6)

C(4)-C(3)-C(5)-C(6)

C(8)-C(4)-C(5)-C(3)

C(7)-C(4)-C(5)-C(3)

C(8)-C(4)-C(5)-C(6)

C(7)-C(4)-C(5)-C(6)

C(3)-C(4)-C(5)-C(6)

C(3)-C(5)-C(6)-C(1)

C(4)-C(5)-C(6)-C(1)

-53.0(2)

53.8(2)

-179.23(16)

30.9(2)

-32.3(2)

113.3(2)

-146.3(2)

100.4(2)

-99.4(2)

1.0(2)

-100.4(2)

0.3(3)

100.7(2)

-109.3(2)

99.11(19)

150.6(2)

-1.0(2)

-100.1(2)

-31.8(2)

32.2(2)


[Seite 152↓]

C(7)-C(1)-C(6)-C(5)

C(2)-C(1)-C(6)-C(5)

Br-C(1)-C(6)-C(5)

C(8)-C(4)-C(7)-C(1)

C(5)-C(4)-C(7)-C(1)

C(3)-C(4)-C(7)-C(1)

C(6)-C(1)-C(7)-C(4)

C(2)-C(1)-C(7)-C(4)

Br-C(1)-C(7)-C(4)

C(5)-C(4)-C(8)-C(9)

C(7)-C(4)-C(8)-C(9)

C(3)-C(4)-C(8)-C(9)

C(5)-C(4)-C(8)-C(13)

C(7)-C(4)-C(8)-C(13)

C(3)-C(4)-C(8)-C(13)

C(13)-C(8)-C(9)-C(10)

C(4)-C(8)-C(9)-C(10)

C(8)-C(9)-C(10)-C(11)

C(9)-C(10)-C(11)-C(12)

C(10)-C(11)-C(12)-C(13)

C(11)-C(12)-C(13)-C(8)

C(9)-C(8)-C(13)-C(12)

C(4)-C(8)-C(13)-C(12)

-53.2(2)

53.2(2)

179.02(16)

177.69(19)

-30.5(2)

31.1(2)

53.1(2)

-53.7(2)

-179.70(14)

-172.0(2)

-25.2(3)

116.4(2)

10.8(3)

157.6(2)

-60.8(3)

0.5(3)

-176.8(2)

-0.5(3)

-0.2(4)

1.0(4)

-1.1(4)

0.3(3)

177.6(2)

Symmetry transformations used to generate equivalent atoms:

Tab.46: Hydrogen bonds for 149 [A and deg.].

D-H

A

d(D-H)

d(H...A)

d(D...A)

<(DHA)

V.1.6. Röntgenstrukturdaten von 165


[Seite 153↓]

Tab.47: Crystal data and structure refinement for 165.

Identification code

doro8

Empirical formula

C8 H11 Br3

Formula weight

346.90

Temperature

180(2) K

Wavelength

0.71073 A

Crystal system, space group

Monoclinic, P 21/c

 

Unit cell dimensions

a = 6.5047(16) A alpha = 90 deg.

b = 25.413(9) A beta = 113.595(17) deg.

c = 6.7361(12) A gamma = 90 deg.

Volume

1020.4(5) A^3

Z, Calculated density

4, 2.258 Mg/m^3

Absorption coefficient

11.799 mm^-1

F(000)

656

Crystal size

0.91 x 0.57 x 0.30 mm

Theta range for data collection

1.60 to 25.25 deg.

Limiting indices

-7<=h<=7, 0<=k<=30, -8<=l<=8

Reflections collected / unique

2243 / 1754 [R(int) = 0.1142]

Completeness to theta = 25.25

94.9 %

Max. and min. transmission

0.1259 and 0.0330

Refinement method

Full-matrix least-squares on F^2

Data / restraints / parameters

1754 / 0 / 61

Goodness-of-fit on F^2

1.104

Final R indices [I>2sigma(I)]

R1 = 0.0676, wR2 = 0.1818

R indices (all data)

R1 = 0.0905, wR2 = 0.2112

Extinction coefficient

0.0077(19)

Largest diff. peak and hole

2.488 and -2.010 e.A^-3


[Seite 154↓]

Tab.48: Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 165. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.

x

y

z

U(eq)

C(1)

3241(17)

4196(5)

107(16)

22(2)

C(2)

3540(20)

4512(5)

2119(17)

27(2)

C(3)

4531(19)

4100(5)

3946(17)

26(2)

C(4)

4567(17)

3594(4)

2714(16)

19(2)

C(5)

6473(18)

3651(5)

1892(17)

22(2)

C(6)

5528(19)

4067(5)

50(18)

30(3)

C(7)

2452(17)

3662(4)

592(15)

21(2)

C(8)

4702(18)

3076(4)

3883(16)

20(2)

Br(1)

1156(2)

4520(1)

-2581(2)

32(1)

    

Br(2)

2145(2)

2972(1)

4661(2)

28(1)

Br(3)

7457(2)

3019(1)

6498(2)

27(1)

Tab.49: Bond lengths [A] and angles [deg] for 165.

C(1)-C(2)

C(1)-C(7)

C(1)-C(6)

C(1)-Br(1)

C(2)-C(3)

C(3)-C(4)

C(4)-C(8)

C(4)-C(7)

C(4)-C(5)

C(5)-C(6)

C(8)-Br(2)

C(8)-Br(3)

C(2)-C(1)-C(7)

C(2)-C(1)-C(6)

C(7)-C(1)-C(6)

C(2)-C(1)-Br(1)

C(7)-C(1)-Br(1)

C(6)-C(1)-Br(1)

C(1)-C(2)-C(3)

C(4)-C(3)-C(2)

C(8)-C(4)-C(3)

C(8)-C(4)-C(7)

C(3)-C(4)-C(7)

C(8)-C(4)-C(5)

C(3)-C(4)-C(5)

C(7)-C(4)-C(5)

C(4)-C(5)-C(6)

C(1)-C(6)-C(5)

C(1)-C(7)-C(4)

C(4)-C(8)-Br(2)

C(4)-C(8)-Br(3)

Br(2)-C(8)-Br(3)

1.519(15)

1.533(16)

1.539(15)

1.957(10)

1.547(16)

1.536(15)

1.517(15)

1.546(13)

1.554(14)

1.556(16)

1.951(10)

1.951(11)

102.3(9)

110.8(9)

103.0(9)

113.4(8)

113.7(7)

112.7(7)

102.5(10)

103.2(9)

117.1(8)

115.0(9)

101.8(9)

112.2(9)

107.5(9)

101.6(8)

103.4(9)

101.7(9)

92.7(8)

112.3(7)

112.0(7)

108.7(5)

Symmetry transformations used to generate equivalent atoms:


[Seite 155↓]

Tab.50: Anisotropic displacement parameters (A^2 x 10^3) for 165. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]

U11

U22

U33

U23

U13

U12

Br(1)

35(1)

23(1)

33(1)

9(1)

9(1)

12(1)

Br(2)

22(1)

19(1)

43(1)

9(1)

13(1)

-1(1)

Br(3)

21(1)

23(1)

32(1)

9(1)

5(1)

2(1)

Tab.51: Torsion angles [deg] for 165.

C(7)-C(1)-C(2)-C(3)

C(6)-C(1)-C(2)-C(3)

Br(1)-C(1)-C(2)-C(3)

C(1)-C(2)-C(3)-C(4)

C(2)-C(3)-C(4)-C(8)

C(2)-C(3)-C(4)-C(7)

C(2)-C(3)-C(4)-C(5)

C(8)-C(4)-C(5)-C(6)

C(3)-C(4)-C(5)-C(6)

C(7)-C(4)-C(5)-C(6)

C(2)-C(1)-C(6)-C(5)

C(7)-C(1)-C(6)-C(5)

Br(1)-C(1)-C(6)-C(5)

C(4)-C(5)-C(6)-C(1)

C(2)-C(1)-C(7)-C(4)

C(6)-C(1)-C(7)-C(4)

Br(1)-C(1)-C(7)-C(4)

C(8)-C(4)-C(7)-C(1)

C(3)-C(4)-C(7)-C(1)

C(5)-C(4)-C(7)-C(1)

C(3)-C(4)-C(8)-Br(2)

C(7)-C(4)-C(8)-Br(2)

C(5)-C(4)-C(8)-Br(2)

C(3)-C(4)-C(8)-Br(3)

C(7)-C(4)-C(8)-Br(3)

C(5)-C(4)-C(8)-Br(3)

38.4(10)

-70.8(11)

161.3(7)

-2.4(11)

-160.2(9)

-33.9(10)

72.5(10)

158.3(9)

-71.6(10)

34.9(11)

71.3(12)

-37.4(10)

-160.4(7)

1.1(11)

-57.5(9)

57.5(9)

179.8(7)

-177.1(9)

55.2(9)

-55.6(9)

60.8(11)

-58.7(10)

-174.3(7)

-61.9(11)

178.6(7)

63.1(10)

Symmetry transformations used to generate equivalent atoms:


[Seite 156↓]

V.1.7. Röntgenstrukturdaten von 179a

Tab.52: Crystal data and structure refinement for 179a.

Identification code

doro12

Empirical formula

C12 H18 Br2 O

Formula weight

338.08

Temperature

180(2) K

Wavelength

0.71073 A

Crystal system, space group

Triclinic, P -1

Unit cell dimensions

a = 7.501(2) A alpha = 102.67(3) deg.

b = 9.393(3) A beta = 104.95(3) deg.

c = 10.443(3) A gamma = 108.85(3) deg.

Volume

634.9(3) A^3

Z, Calculated density

2, 1.769 Mg/m^3

Absorption coefficient

6.358 mm^-1

F(000)

336

Crystal size

0.88 x 0.48 x 0.24 mm

Theta range for data collection

2.14 to 25.25 deg.

Limiting indices

-8<=h<=8, -11<=k<=11, -12<=l<=12

Reflections collected / unique

4724 / 2298 [R(int) = 0.0189]

Completeness to theta = 25.25

100.0 %

Absorption correction

Psi-scan

Max. and min. transmission

0.3106 and 0.0713

Refinement method

Full-matrix least-squares on F^2

Data / restraints / parameters

2298 / 0 / 137

Goodness-of-fit on F^2

1.060

Final R indices [I>2sigma(I)]

R1 = 0.0383, wR2 = 0.0950

R indices (all data)

R1 = 0.0444, wR2 = 0.1004

Extinction coefficient

0.0144(19)

Largest diff. peak and hole

1.821 and -0.938 e.A^-3


[Seite 157↓]

Tab.53: Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 179a. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.

x

y

z

U(eq)

C(1)

5064(6)

2182(5)

6490(4)

25(1)

C(2)

6416(6)

3898(5)

6771(4)

29(1)

C(3)

7666(7)

4140(6)

5828(5)

39(1)

C(4)

9481(8)

5659(6)

6767(6)

47(1)

C(5)

9718(7)

5608(6)

8231(5)

36(1)

C(6)

3802(6)

1844(5)

7403(4)

21(1)

C(7)

2332(7)

2664(5)

7450(5)

30(1)

C(8)

1864(7)

2514(5)

8802(5)

31(1)

C(9)

3125(6)

1641(5)

9332(4)

24(1)

C(10)

5024(6)

2323(5)

8984(4)

27(1)

C(11)

2599(6)

42(5)

7049(4)

27(1)

C(12)

2169(7)

-99(5)

8401(5)

30(1)

Br(1)

3214(1)

1375(1)

4505(1)

35(1)

Br(2)

3637(1)

1882(1)

11320(1)

35(1)

O(1)

7884(5)

4445(4)

8158(3)

42(1)

Tab.54: Bond lengths [A] and angles [deg] for 179a

C(1)-C(2)

C(1)-C(6)

C(1)-Br(1)

C(1)-H(1)

C(2)-O(1)

C(2)-C(3)

C(2)-H(2)

C(3)-C(4)

C(3)-H(3A)

C(3)-H(3B)

C(4)-C(5)

C(4)-H(4A)

C(4)-H(4B)

C(5)-O(1)

C(5)-H(5A)

C(5)-H(5B)

1.515(6)

1.520(5)

1.986(4)

1.0000

1.436(5)

1.529(6)

1.0000

1.514(7)

0.9900

0.9900

1.506(7)

0.9900

0.9900

1.424(5)

0.9900

0.9900


[Seite 158↓]

C(6)-C(7)

C(6)-C(11)

C(6)-C(10)

C(7)-C(8)

C(7)-H(7A)

C(7)-H(7B)

C(8)-C(9)

C(8)-H(8A)

C(8)-H(8B)

C(9)-C(12)

C(9)-C(10)

C(9)-Br(2)

C(10)-H(10A)

C(10)-H(10B)

C(11)-C(12)

C(11)-H(11A)

C(11)-H(11B)

C(12)-H(12A)

C(12)-H(12B)

C(2)-C(1)-C(6)

C(2)-C(1)-Br(1)

C(6)-C(1)-Br(1)

C(2)-C(1)-H(1)

C(6)-C(1)-H(1)

Br(1)-C(1)-H(1)

O(1)-C(2)-C(1)

O(1)-C(2)-C(3)

C(1)-C(2)-C(3)

O(1)-C(2)-H(2)

C(1)-C(2)-H(2)

C(3)-C(2)-H(2)

C(4)-C(3)-C(2)

C(4)-C(3)-H(3A)

C(2)-C(3)-H(3A)

C(4)-C(3)-H(3B)

C(2)-C(3)-H(3B)

H(3A)-C(3)-H(3B)

C(5)-C(4)-C(3)

C(5)-C(4)-H(4A)

C(3)-C(4)-H(4A)

C(5)-C(4)-H(4B)

1.540(6)

1.544(6)

1.548(5)

1.565(6)

0.9900

0.9900

1.518(6)

0.9900

0.9900

1.522(6)

1.533(5)

1.958(4)

0.9900

0.9900

1.550(6)

0.9900

0.9900

0.9900

0.9900

118.2(3)

106.2(3)

108.3(3)

107.9

107.9

107.9

106.6(3)

104.4(4)

115.2(4)

110.1

110.1

110.1

101.7(4)

111.4

111.4

111.4

111.4

109.3

104.3(4)

110.9

110.9

110.9


[Seite 159↓]

C(3)-C(4)-H(4B)

H(4A)-C(4)-H(4B)

O(1)-C(5)-C(4)

O(1)-C(5)-H(5A)

C(4)-C(5)-H(5A)

O(1)-C(5)-H(5B)

C(4)-C(5)-H(5B)

H(5A)-C(5)-H(5B)

C(1)-C(6)-C(7)

C(1)-C(6)-C(11)

C(7)-C(6)-C(11)

C(1)-C(6)-C(10)

C(7)-C(6)-C(10)

C(11)-C(6)-C(10)

C(6)-C(7)-C(8)

C(6)-C(7)-H(7A)

C(8)-C(7)-H(7A)

C(6)-C(7)-H(7B)

C(8)-C(7)-H(7B)

H(7A)-C(7)-H(7B)

C(9)-C(8)-C(7)

C(9)-C(8)-H(8A)

C(7)-C(8)-H(8A)

C(9)-C(8)-H(8B)

C(7)-C(8)-H(8B)

H(8A)-C(8)-H(8B)

C(8)-C(9)-C(12)

C(8)-C(9)-C(10)

C(12)-C(9)-C(10)

C(8)-C(9)-Br(2)

C(12)-C(9)-Br(2)

C(10)-C(9)-Br(2)

C(9)-C(10)-C(6)

C(9)-C(10)-H(10A)

C(6)-C(10)-H(10A)

C(9)-C(10)-H(10B)

C(6)-C(10)-H(10B)

H(10A)-C(10)-H(10B)

C(6)-C(11)-C(12)

C(6)-C(11)-H(11A)

C(12)-C(11)-H(11A)

110.9

108.9

107.5(4)

110.2

110.2

110.2

110.2

108.5

117.9(3)

112.3(3)

107.6(3)

115.0(3)

101.5(3)

100.7(3)

103.3(3)

111.1

111.1

111.1

111.1

109.1

102.0(3)

111.4

111.4

111.4

111.4

109.2

110.1(4)

103.5(3)

102.8(3)

112.7(3)

112.4(3)

114.5(3)

92.9(3)

113.1

113.1

113.1

113.1

110.5

104.3(3)

110.9

110.9


[Seite 160↓]

C(6)-C(11)-H(11B)

C(12)-C(11)-H(11B)

H(11A)-C(11)-H(11B)

C(9)-C(12)-C(11)

C(9)-C(12)-H(12A)

C(11)-C(12)-H(12A)

C(9)-C(12)-H(12B)

C(11)-C(12)-H(12B)

H(12A)-C(12)-H(12B)

C(5)-O(1)-C(2)

110.9

110.9

108.9

101.5(3)

111.5

111.5

111.5

111.5

109.3

109.4(3)

Symmetry transformations used to generate equivalent atoms:

Tab.55: Anisotropic displacement parameters (A^2 x 10^3) for 179a. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ]


[Seite 161↓]

Tab.56: Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 179a.

x

y

z

U(eq)

H(1)

5927

1563

6572

30

H(2)

5606

4560

6722

34

H(3A)

8060

3238

5572

47

H(3B)

6927

4275

4961

47

H(4A)

10697

5681

6549

57

H(4B)

9241

6608

6654

57

H(5A)

10857

5315

8594

43

H(5B)

9991

6665

8868

43

H(7A)

1090

2114

6603

36

H(7B)

2967

3795

7524

36

H(8A)

2288

3575

9497

37

H(8B)

412

1889

8575

37

H(10A)

5940

1774

9172

32

H(10B)

5769

3490

9448

32

H(11A)

3401

-568

6828

33

H(11B)

1327

-358

6239

33

H(12A)

703

-578

8213

35

H(12B)

2814

-736

8823

35

Tab.57: Torsion angles [deg] for 179a.

C(6)-C(1)-C(2)-O(1)

Br(1)-C(1)-C(2)-O(1)

C(6)-C(1)-C(2)-C(3)

Br(1)-C(1)-C(2)-C(3)

O(1)-C(2)-C(3)-C(4)

C(1)-C(2)-C(3)-C(4)

C(2)-C(3)-C(4)-C(5)

C(3)-C(4)-C(5)-O(1)

C(2)-C(1)-C(6)-C(7)

Br(1)-C(1)-C(6)-C(7)

C(2)-C(1)-C(6)-C(11)

Br(1)-C(1)-C(6)-C(11)

C(2)-C(1)-C(6)-C(10)

63.7(5)

-174.6(3)

178.9(4)

-59.3(4)

-35.5(5)

-152.0(4)

30.9(5)

-16.0(6)

57.4(5)

-63.2(4)

-176.7(4)

62.6(4)

-62.3(5)


[Seite 162↓]

Br(1)-C(1)-C(6)-C(10)

C(1)-C(6)-C(7)-C(8)

C(11)-C(6)-C(7)-C(8)

C(10)-C(6)-C(7)-C(8)

C(6)-C(7)-C(8)-C(9)

C(7)-C(8)-C(9)-C(12)

C(7)-C(8)-C(9)-C(10)

C(7)-C(8)-C(9)-Br(2)

C(8)-C(9)-C(10)-C(6)

C(12)-C(9)-C(10)-C(6)

Br(2)-C(9)-C(10)-C(6)

C(1)-C(6)-C(10)-C(9)

C(7)-C(6)-C(10)-C(9)

C(11)-C(6)-C(10)-C(9)

C(1)-C(6)-C(11)-C(12)

C(7)-C(6)-C(11)-C(12)

C(10)-C(6)-C(11)-C(12)

C(8)-C(9)-C(12)-C(11)

C(10)-C(9)-C(12)-C(11)

Br(2)-C(9)-C(12)-C(11)

C(6)-C(11)-C(12)-C(9)

C(4)-C(5)-O(1)-C(2)

C(1)-C(2)-O(1)-C(5)

C(3)-C(2)-O(1)-C(5)

177.0(3)

-162.2(4)

69.7(4)

-35.6(4)

0.1(4)

-73.2(4)

36.1(4)

160.4(3)

-56.6(4)

58.0(4)

-179.7(3)

-176.2(3)

55.4(4)

-55.2(4)

157.3(3)

-71.4(4)

34.5(4)

71.9(4)

-37.9(4)

-161.6(3)

1.6(4)

-7.0(5)

149.3(4)

27.0(5)

Symmetry transformations used to generate equivalent atoms:

V.2. Daten der DFT-Rechnungen

Die berechneten Moleküle[71] dieser Arbeit sind im Folgenden unter Angabe des Verfahrens in Form der kartesischen Koordinaten aufgeführt. Die Nullpunktskorrekturen sind in Hartrees pro Teilchen, die Anzahl der imaginären Schwingungen sind in Klammern angegeben.

V.2.1. Bicyclo[2.1.1]hex-1-ylphenylcarben Singulett 151S

b3pw91 6-311G(d,p)

Zero-point correction = 0.230386 (Hartree/Particle) (0)


[Seite 163↓]

C

0.256227

-0.212768

3.619153

H

-0.480514

-0.153902

4.424894

   

H

1.230839

-0.425902

4.067451

C

-0.137201

-1.242661

2.521594

H

-1.106794

-1.715616

2.690206

H

0.606875

-2.032252

2.388628

C

0.287253

1.057364

2.761398

H

0.500029

2.003484

3.261743

C

-0.182442

-0.315848

1.286830

C

-0.998152

0.905599

1.908730

H

-1.940346

0.649485

2.396553

H

-1.132869

1.715368

1.189633

C

1.079654

0.601265

1.520465

H

1.172570

1.380768

0.762003

C

-0.385206

-0.344732

-1.190390

C

0.468204

0.235470

-3.803716

C

0.987137

-0.371092

-1.530792

C

-1.313423

-0.035444

-2.209358

C

-0.888342

0.300860

-3.483662

C

1.399490

-0.127588

-2.832399

H

1.717298

-0.624151

-0.770301

H

-2.368261

-0.063155

-1.958004

H

-1.612324

0.571493

-4.245281

H

2.452137

-0.191413

-3.089363

H

0.797749

0.454194

-4.814322

H

2.044221

0.113045

1.690982

C

-0.886634

-0.730665

0.099676

V.2.2. Übergangszustand TS152S

b3pw91 6-311G(d,p)

Zero-point correction = 0.245657 (Hartree/Particle) (1)


[Seite 164↓]

C

0.062982

0.200148

-3.536811

H

0.863399

-0.217810

-4.152065

H

-0.575056

0.813609

-4.178358

C

-0.717529

-0.897622

-2.756926

H

-0.297126

-1.899963

-2.849759

   

H

-1.779993

-0.944390

-3.011510

C

0.588785

0.985327

-2.329177

H

1.238456

1.841622

-2.517572

C

-0.559666

-0.365733

-1.339059

C

1.240891

-0.152922

-1.399878

H

1.828303

-0.879880

-1.952912

H

1.790099

0.327831

-0.595537

C

-0.678021

1.161725

-1.471507

H

-0.525964

1.678084

-0.525323

C

0.080842

-0.464712

1.037075

C

-0.140975

0.350155

3.738237

C

-1.173869

-0.249882

1.639343

C

1.219255

-0.280871

1.842937

C

1.109376

0.133826

3.162479

C

-1.280949

0.145082

2.966619

H

-2.074355

-0.418457

1.055022

H

2.203232

-0.484345

1.429313

H

2.009109

0.275357

3.753883

H

-2.264612

0.298924

3.400527

H

-0.224144

0.661424

4.773923

H

-1.548267

1.544225

-2.005957

C

0.141698

-0.997227

-0.323945

V.2.3. 2-Phenylbicyclo[2.2.1]hept-1(2)-en Singulett 153S

b3pw91 6-311G(d,p)

Zero-point correction = 0.231744 (Hartree/Particle) (0)


[Seite 165↓]

C

0.777672

0.139133

2.654665

H

1.446466

0.306484

3.506125

C

-0.843749

-0.575396

1.394849

C

-0.315196

-0.919545

2.785914

H

-1.041579

-0.729964

3.580743

H

0.063899

-1.940532

2.872556

C

0.219936

-0.636341

0.517527

C

1.470355

-0.447619

1.384325

   

H

2.045936

-1.349386

1.631818

H

2.157936

0.246976

0.893089

C

0.140053

-0.333976

-0.897313

C

-0.113832

0.259195

-3.641930

C

1.240480

0.117198

-1.649667

C

-1.081164

-0.520455

-1.575969

C

-1.210023

-0.209339

-2.920529

C

1.112299

0.410873

-2.999811

H

2.205145

0.246923

-1.172237

H

-1.917313

-0.939113

-1.025585

H

-2.164028

-0.355157

-3.417226

H

1.975700

0.761663

-3.556186

H

-0.209353

0.484781

-4.698817

C

-1.399840

0.826068

1.565888

H

-1.579252

1.350732

0.627709

H

-2.298227

0.883980

2.185977

C

-0.114441

1.392897

2.320765

H

-0.392177

1.900695

3.249473

H

0.411552

2.115756

1.690276

V.2.4. Übergangszustand TS154S

b3pw91 6-311G(d,p)

Zero-point correction = 0.243346 (Hartree/Particle) (1)


[Seite 166↓]

C

0.612549

-0.352134

2.761598

H

1.197011

-0.700676

3.615704

C

-1.275340

-0.298202

1.296388

C

-0.856428

-0.798827

2.682554

H

-1.478211

-0.406041

3.492896

H

-0.950920

-1.892042

2.691207

C

-0.081089

-0.366256

0.553804

C

1.109797

-0.812471

1.387301

H

1.194043

-1.905608

1.333800

H

2.069026

-0.381805

1.088214

C

-0.011502

-0.179296

-0.912639

C

0.038511

0.128882

-3.694663

   

C

1.205227

-0.064263

-1.595049

C

-1.203834

-0.149134

-1.648030

C

-1.177973

0.010148

-3.026181

C

1.229569

0.089363

-2.976472

H

2.141501

-0.093636

-1.048422

H

-2.131659

-0.258691

-1.096360

H

-2.108225

0.030073

-3.584737

H

2.179536

0.177049

-3.493464

H

0.058573

0.243990

-4.773654

C

-0.476427

1.332611

1.464297

H

-0.120365

1.883751

0.596494

H

-1.440446

1.748379

1.747052

C

0.515824

1.174933

2.622808

H

0.130355

1.635710

3.536465

H

1.486475

1.627434

2.400502

V.2.5. 1-Phenylbicyclo[2.2.1]heptyliden 155S

b3pw91 6-311G(d,p)

Zero-point correction = 0.230570 (Hartree/Particle) (0)


[Seite 167↓]

C

-0.058231

1.334961

-1.325646

H

0.923853

1.822209

-1.442338

H

-0.623667

1.958712

-0.632963

C

-0.722490

1.022583

-2.673171

H

-0.290290

1.597877

-3.496031

H

-1.795989

1.229754

-2.643530

C

0.113619

-0.108226

-0.609680

C

-0.460895

-0.485914

-2.789377

H

-0.921042

-0.976675

-3.648415

C

1.065696

-0.635700

-2.657532

H

1.670049

-0.193530

-3.455018

H

1.347683

-1.702519

-2.610901

C

-0.895322

-0.965567

-1.406156

H

-1.942246

-0.740014

-1.186520

   

H

-0.724340

-2.033639

-1.238720

C

1.424080

-0.165361

-1.274768

C

0.047414

-0.072559

0.893811

C

-0.062916

0.024039

3.697138

C

-1.175131

-0.162523

1.565892

C

1.214428

0.065105

1.649781

C

1.159244

0.113687

3.038148

C

-1.230985

-0.115016

2.954997

H

-2.097169

-0.272914

1.003948

H

2.160039

0.126760

1.122322

H

2.077037

0.217675

3.608442

H

-2.189854

-0.189744

3.458153

H

-0.105128

0.058996

4.780951

V.2.6. Übergangszustand TS156S

b3pw91 6-311G(d,p)

Zero-point correction = 0.229547 (Hartree/Particle) (1)


[Seite 168↓]

C

0.095179

1.279172

-1.357527

H

1.209238

1.445007

-1.585705

H

-0.130459

2.102874

-0.683396

C

-0.698319

1.054700

-2.639093

H

-0.310685

1.627182

-3.486290

H

-1.752476

1.314569

-2.502176

C

0.081187

-0.112569

-0.601535

C

-0.516194

-0.464063

-2.782936

H

-1.016962

-0.921134

-3.637379

C

1.006670

-0.673486

-2.681146

H

1.595387

-0.242637

-3.495877

H

1.254006

-1.743918

-2.636963

C

-0.947834

-0.937122

-1.395000

H

-1.987290

-0.685617

-1.167078

H

-0.805010

-2.010258

-1.235898

C

1.390209

-0.151078

-1.302880

C

0.029874

-0.072083

0.898712

C

-0.050431

0.027747

3.702921

   

C

-1.189879

-0.101022

1.581500

C

1.208973

0.005485

1.644454

C

1.168907

0.055721

3.033346

C

-1.230633

-0.051443

2.970909

H

-2.120663

-0.163971

1.026817

H

2.151789

0.019221

1.108223

H

2.095795

0.111886

3.595631

H

-2.187533

-0.077170

3.482671

H

-0.081387

0.064199

4.787065

V.2.7. 1-Phenyltricyclan 157

b3pw91 6-311G(d,p)

Zero-point correction = 0.233864 (Hartree/Particle) (0)


[Seite 169↓]

C

0.000000

0.754300

2.762159

H

-0.000142

1.466177

3.587887

C

1.196527

-0.214190

2.691712

H

1.263369

-0.864756

3.569977

H

2.151669

0.307140

2.569647

C

0.758625

-0.955038

1.439566

H

1.319941

-1.771051

1.002224

C

0.000000

0.030908

0.571957

C

-1.196490

-0.214417

2.691706

H

-2.151731

0.306730

2.569635

H

-1.263213

-0.864996

3.569971

C

-0.758441

-0.955181

1.439563

H

-1.319603

-1.771298

1.002214

C

-0.000126

1.351286

1.344371

H

0.889218

1.954928

1.135235

H

-0.889581

1.954764

1.135231

C

0.000000

-0.001987

-0.915275

C

0.000000

0.025516

-3.722985

C

-1.200140

0.005480

-1.631877

C

1.200142

0.005488

-1.631884

C

1.202201

0.018575

-3.022480

C

-1.202209

0.018567

-3.022471

   

H

-2.140060

-0.003734

-1.088263

H

2.140065

-0.003716

-1.088277

H

2.144747

0.020551

-3.560898

H

-2.144758

0.020536

-3.560883

H

0.000000

0.032889

-4.808078

V.2.8. Bicyclo[2.1.1]hex-1-ylphenylcarben Triplett 151T

b3pw91 6-311G(d,p)

Zero-point correction = 0.229344 (Hartree/Particle) (0)


[Seite 170↓]

C

0.099988

0.777756

3.591379

C

0.523454

-0.646076

3.182966

C

-0.725110

-1.148643

2.411500

C

-0.306800

-0.030823

1.383216

C

-0.529696

1.251467

2.243070

C

1.176998

-0.409930

1.795569

C

-0.789003

-0.034112

0.022182

C

-0.368008

-0.003963

-1.302836

C

0.442626

0.051557

-4.020315

C

1.011691

0.106561

-1.668234

C

-1.317769

-0.080593

-2.367463

C

-0.913676

-0.053054

-3.689183

C

1.394201

0.131202

-2.997852

H

-0.621283

0.773008

4.412257

H

0.952384

1.391076

3.893920

H

1.010424

-1.261859

3.938619

H

-1.705200

-1.050228

2.885501

H

-0.599162

-2.148344

1.994263

H

-1.591521

1.491243

2.326104

H

-0.019547

2.114073

1.809614

H

1.509082

-1.331385

1.316148

H

1.937741

0.370224

1.706516

H

1.760372

0.173458

-0.888842

H

-2.368689

-0.162767

-2.116032

H

-1.657463

-0.113774

-4.476382

   

H

2.446806

0.215070

-3.247253

H

0.752678

0.072102

-5.058431

V.2.9. Übergangszustand TS152T

b3pw91 6-311G(d,p)

Zero-point correction = 0.243471 (Hartree/Particle) (1)

C

0.083252

0.103804 -

3.604204

H

0.959031

-0.205498

-4.181169

H

-0.640305

0.543627

-4.295468

C

-0.526232

-1.069210

-2.759393

H

0.065506

-1.986510

-2.796327

H

-1.548663

-1.317016

-3.062765

C

0.439014

1.064719

-2.462145

H

0.923010

2.009785

-2.736531

C

-0.496798

-0.438504

-1.385828

C

1.208121

0.141027

-1.427474

H

1.919601

-0.546846

-1.879286

H

1.662098

0.752186

-0.640733

C

-0.838329

1.045991

-1.608215

H

-0.788852

1.639699

-0.695557

C

0.106727

-0.446281

1.098516

C

-0.161239

0.318808

3.805030

C

-1.171656

-0.230749

1.679748

C

1.244125

-0.271417

1.931042

C

1.104389

0.107366

3.255337

C

-1.297265

0.141225

3.003436

H

-2.056107

-0.377025

1.066420

H

2.230928

-0.457494

1.516998

H

1.988516

0.237674

3.872106

H

-2.285557

0.292096

3.427483

H

-0.265165

0.611981

4.844017

H

-1.769161

1.233537

-2.148745

C

0.240077

-0.871811

-0.240924


[Seite 171↓]

V.2.10. 2-Phenylbicyclo[2.2.1]hept-1(2)-en Triplett 153T

b3pw91 6-311G(d,p)

Zero-point correction = 0.230300 (Hartree/Particle) (0)

C

0.845619

0.285301

-2.678852

H

1.598205

0.586484

-3.409661

C

-0.939607

0.375734

-1.377006

C

-0.299380

1.308153

-2.404568

H -

0.924116

1.499393

-3.280307

H

0.056021

2.252423

-1.988126

C

0.153999

0.147466

-0.389865

C

1.412583

0.071422

-1.247428

H

2.117318

0.871844

-0.981926

H

1.955595

-0.876680

-1.148651

C

0.066844

0.061732

1.012454

C

-0.126341

-0.096580

3.834604

C

1.218765

-0.148231

1.825064

C

-1.186638

0.186896

1.680191

C

-1.273126

0.110389

3.058229

C

1.115954

-0.224185

3.203163

H

2.189915

-0.248145

1.354080

H

-2.077375

0.347053

1.083155

H

-2.239402

0.210637

3.540978

H

2.008597

-0.383831

3.798594

H

-0.199947

-0.158490

4.914084

C

-1.246946

-0.890249

-2.175987

H

-1.375836

-1.767570

-1.541507

H

-2.151539

-0.768614

-2.778889

C

0.036914

-0.975961

-3.088610

H

-0.230951

-0.939284

-4.147542

H

0.601676

-1.896536

-2.922622


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