S 2´-(Hexadeylmercapto)uridin OK 268
|
Identification code |
d:\x-data\kacz1 |
|
Empirical formula |
C25 H44 N2 O5 S |
|
Formula weight |
484.68 |
|
Temperature |
100(2) K |
|
Wavelength |
0.71073 A |
|
Crystal system, space group |
Monoclinic, P 21 |
|
Unit cell dimensions |
a = 7.4662(15) A alpha = 90 deg b = 5.5675(7) A beta = 92.569(18) deg c = 33.317(9) A gamma = 90 deg. |
|
Volume |
1383.5(5) A3 |
|
Z, Calculated density |
2, 1.163 Mg/m3 |
|
Absorption coefficient |
0.152 mm-1 |
|
F(000) |
528 |
|
Crystal size |
0.60 x 0.20 x 0.05 mm |
|
Theta range for data collection |
3.22 to 23.78 deg. |
|
Limiting indices |
-8<=h<=8, -5<=k<=6, -37<=l<=37 |
|
Reflections collected / unique |
12447 / 4014 [R(int) = 0.2407] |
|
Completeness to theta |
= 23.78 98.3 % |
|
Max. and min. transmission |
0.9925 and 0.9145 |
|
Refinement method |
Full-matrix least-squares on F2 |
|
Data / restraints / parameters |
4014 / 1 / 161 |
|
Goodness-of-fit on F2 |
1.658 |
|
Final R indices [I>2sigma(I)] |
R1 = 0.2331, wR2 = 0.5058 |
|
R indices (all data) |
R1 = 0.3132, wR2 = 0.5508 |
|
Absolute structure parameter |
0.0(6) |
|
Largest diff. peak and hole |
1.099 and -0.622 e.A-3 |
|
X |
Y |
Z |
U(eq) |
|
|
C(1) |
-5150(30) |
-1700(40) |
-8585(6) |
72(6) |
|
C(2) |
-7030(30) |
-1780(40) |
-8406(6) |
56(5) |
|
C(3) |
-8110(20) |
-2230(40) |
-8770(5) |
48(4) |
|
C(4) |
-5290(30) |
-3620(40) |
-8911(5) |
52(5) |
|
C(5) |
-9080(30) |
70(40) |
8948(7) |
74(7) |
|
C(6) |
-2740(30) |
-5070(40) |
-9307(6) |
54(5) |
|
C(7) |
-1890(20) |
-2770(30) |
-9895(5) |
46(5) |
|
C(8) |
-3360(30) |
-1000(40) |
-9825(6) |
54(5) |
|
C(9) |
-4290(30) |
-1330(40) |
-9504(6) |
54(5) |
|
C(10) |
-2770(30) |
520(40) |
-8062(6) |
61(5) |
|
C(11) |
-1120(30) |
430(40) |
-7773(6) |
68(6) |
|
C(12) |
-360(30) |
2810(50) |
-7618(6) |
65(5) |
|
C(13) |
1330(30) |
2760(50) |
-7391(6) |
62(5) |
|
C(14) |
1940(30) |
5180(50) |
-7242(7) |
85(7) |
|
C(15) |
3970(30) |
5140(40) |
-7051(6) |
62(6) |
|
C(16) |
4780(30) |
7620(60) |
-6944(7) |
88(7) |
|
C(17) |
6460(30) |
7450(50) |
-6738(7) |
76(6) |
|
C(18) |
7190(30) |
9820(40) |
-6615(7) |
69(6) |
|
C(19) |
9210(40) |
9790(50) |
-6390(8) |
86(7) |
|
C(20) |
9810(40) |
12130(60) |
-6270(8) |
94(8) |
|
C(21) |
11790(40) |
12110(60) |
-6068(9) |
109(10) |
|
C(22) |
12380(40) |
14630(50) |
-5934(8) |
89(8) |
|
C(23) |
14420(50) |
14550(70) |
-5725(10) |
115(10) |
|
C(24) |
15080(60) |
17060(110) |
-5546(14) |
189(19) |
|
C(25) |
17260(50) |
17340(90) |
-5367(10) |
141(12) |
|
N(1) |
-4153(18) |
-3220(30) |
-9246(4) |
41(3) |
|
N(2) |
-1780(20) |
-4530(30) |
-9626(4) |
53(4) |
|
O(1) |
-7118(16) |
-3240(20) |
-9084(3) |
53(3) |
|
O(2) |
-7055(16) |
-3800(30) |
-8146(5) |
83(5) |
|
O(3) |
-7675(18) |
1780(20) |
-8983(6) |
82(5) |
|
O(4) |
-2553(17) |
-6640(20) |
-9087(4) |
61(4) |
|
O(5) |
-1026(16) |
-2670(30) |
-10196(4) |
66(4) |
|
S(1) |
-3178(7) |
-2385(10) |
-8260(2) |
67(2) |
Tabelle 9: Bond lengths [A] and angles [deg] for OK-268
|
C(1)-C(4) |
1.52(3) |
|
C(1)-C(2) |
1.55(3) |
|
C(1)-S(1) |
1.83(2) |
|
C(1)-H(1) |
1.0000 |
|
C(2)-O(2) |
1.42(2) |
|
C(2)-C(3) |
1.45(3) |
|
C(2)-H(2) |
1.0000 |
|
C(3)-O(1) |
1.42(2) |
|
C(3)-C(5) |
1.58(3) |
|
C(3)-H(3) |
1.0000 |
|
C(4)-N(1) |
1.45(2) |
|
C(4)-O(1) |
1.47(2) |
|
C(4)-H(4) |
1.0000 |
|
C(5)-O(3) |
1.42(3) |
|
C(5)-H(5A) |
0.9900 |
|
C(5)-H(5B) |
0.9900 |
|
C(6)-O(4) |
1.14(2) |
|
C(6)-N(2) |
1.34(2) |
|
C(6)-N(1) |
1.49(2) |
|
C(7)-O(5) |
1.216(19) |
|
C(7)-N(2) |
1.33(2) |
|
C(7)-C(8) |
1.50(3) |
|
C(8)-C(9) |
1.32(3) |
|
C(8)-H(8) |
0.9500 |
|
C(9)-N(1) |
1.36(2) |
|
C(9)-H(9) |
0.9500 |
|
C(10)-C(11) |
1.53(3) |
|
C(10)-S(1) |
1.77(2) |
|
C(10)-H(10A) |
0.9900 |
|
C(10)-H(10B) |
0.9900 |
|
C(11)-C(12) |
1.52(3) |
|
C(11)-H(11A) |
0.9900 |
|
C(11)-H(11B) |
0.9900 |
|
C(12)-C(13) |
1.44(3) |
|
C(12)-H(12A) |
0.9900 |
|
C(12)-H(12B) |
0.9900 |
|
C(13)-C(14) |
1.50(4) |
|
C(13)-H(13A) |
0.9900 |
|
C(13)-H(13B) |
0.9900 |
|
C(14)-C(15) |
1.62(3) |
|
C(14)-H(14A) |
0.9900 |
|
C(14)-H(14B) |
0.9900 |
|
C(15)-C(16) |
1.54(4) |
|
C(15)-H(15A) |
0.9900 |
|
C(15)-H(15B) |
0.9900 |
|
C(16)-C(17) |
1.41(3) |
|
C(16)-H(16A) |
0.9900 |
|
C(16)-H(16B) |
0.9900 |
|
C(17)-C(18) |
1.48(3) |
|
C(17)-H(17A) |
0.9900 |
|
C(17)-H(17B) |
0.9900 |
|
C(18)-C(19) |
1.66(3) |
|
C(18)-H(18A) |
0.9900 |
|
C(18)-H(18B) |
0.9900 |
|
C(19)-C(20) |
1.42(4) |
|
C(19)-H(19A) |
0.9900 |
|
C(19)-H(19B) |
0.9900 |
|
C(20)-C(21) |
1.60(4) |
|
C(20)-H(20A) |
0.9900 |
|
C(20)-H(20B) |
0.9900 |
|
C(21)-C(22) |
1.53(4) |
|
C(21)-H(21A) |
0.9900 |
|
C(21)-H(21B) |
0.9900 |
|
C(22)-C(23) |
1.65(4) |
|
C(22)-H(22A) |
0.9900 |
|
C(22)-H(22B) |
0.9900 |
|
C(23)-C(24) |
1.59(6) |
|
C(23)-H(23A) |
0.9900 |
|
C(23)-H(23B) |
0.9900 |
|
C(24)-C(25) |
1.72(5) |
|
C(24)-H(24A) |
0.9900 |
|
C(24)-H(24B) |
0.9900 |
|
C(25)-H(25A) |
0.9800 |
|
C(25)-H(25B) |
0.9800 |
|
C(25)-H(25C) |
0.9800 |
|
N(2)-H(2N) |
0.8800 |
|
O(2)-H(2O) |
0.8400 |
|
O(3)-H(3O) |
0.8400 |
|
C(4)-C(1)-C(2) |
102.7(17) |
|
C(4)-C(1)-S(1) |
107.7(15) |
|
C(2)-C(1)-S(1) |
118.9(15) |
|
C(4)-C(1)-H(1) |
109.0 |
|
C(2)-C(1)-H(1) |
109.0 |
|
S(1)-C(1)-H(1) |
109.0 |
|
O(2)-C(2)-C(3) |
110.7(17) |
|
O(2)-C(2)-C(1) |
107.0(17) |
|
C(3)-C(2)-C(1) |
99.3(15) |
|
O(2)-C(2)-H(2) |
113.0 |
|
C(3)-C(2)-H(2) |
113.0 |
|
C(1)-C(2)-H(2) |
113.0 |
|
O(1)-C(3)-C(2) |
113.4(15) |
|
O(1)-C(3)-C(5) |
106.7(14) |
|
C(2)-C(3)-C(5) |
113.6(18) |
|
O(1)-C(3)-H(3) |
107.6 |
|
C(2)-C(3)-H(3) |
107.6 |
|
C(5)-C(3)-H(3) |
107.6 |
|
N(1)-C(4)-O(1) |
103.9(13) |
|
N(1)-C(4)-C(1) |
114.7(17) |
|
O(1)-C(4)-C(1) |
102.3(15) |
|
N(1)-C(4)-H(4) |
111.7 |
|
O(1)-C(4)-H(4) |
111.7 |
|
C(1)-C(4)-H(4) |
111.7 |
|
O(3)-C(5)-C(3) |
104.5(17) |
|
O(3)-C(5)-H(5A) |
110.8 |
|
C(3)-C(5)-H(5A) |
110.8 |
|
O(3)-C(5)-H(5B) |
110.8 |
|
C(3)-C(5)-H(5B) |
110.8 |
|
H(5A)-C(5)-H(5B) |
108.9 |
|
O(4)-C(6)-N(2) |
128(2) |
|
O(4)-C(6)-N(1) |
120.5(17) |
|
N(2)-C(6)-N(1) |
111.1(17) |
|
O(5)-C(7)-N(2) |
125.1(17) |
|
O(5)-C(7)-C(8) |
120.8(17) |
|
N(2)-C(7)-C(8) |
113.7(15) |
|
C(9)-C(8)-C(7) |
116.7(19) |
|
C(9)-C(8)-H(8) |
121.6 |
|
C(7)-C(8)-H(8) |
121.6 |
|
C(8)-C(9)-N(1) |
126.6(19) |
|
C(8)-C(9)-H(9) |
116.7 |
|
N(1)-C(9)-H(9) |
116.7 |
|
C(11)-C(10)-S(1) |
108.9(16) |
|
C(11)-C(10)-H(10A) |
109.9 |
|
S(1)-C(10)-H(10A) |
109.9 |
|
C(11)-C(10)-H(10B) |
109.9 |
|
S(1)-C(10)-H(10B) |
109.9 |
|
H(10A)-C(10)-H(10B) |
108.3 |
|
C(12)-C(11)-C(10) |
117.6(19) |
|
C(12)-C(11)-H(11A) |
107.9 |
|
C(10)-C(11)-H(11A) |
107.9 |
|
C(12)-C(11)-H(11B) |
107.9 |
|
C(10)-C(11)-H(11B) |
107.9 |
|
H(11A)-C(11)-H(11B) |
107.2 |
|
C(13)-C(12)-C(11) |
118(2) |
|
C(13)-C(12)-H(12A) |
107.8 |
|
C(11)-C(12)-H(12A) |
107.8 |
|
C(13)-C(12)-H(12B) |
107.8 |
|
C(11)-C(12)-H(12B) |
107.8 |
|
H(12A)-C(12)-H(12B) |
107.2 |
|
C(12)-C(13)-C(14) |
114(2) |
|
C(12)-C(13)-H(13A) |
108.8 |
|
C(14)-C(13)-H(13A) |
108.8 |
|
C(12)-C(13)-H(13B) |
108.8 |
|
C(14)-C(13)-H(13B) |
108.8 |
|
H(13A)-C(13)-H(13B) |
107.7 |
|
C(13)-C(14)-C(15) |
112(2) |
|
C(13)-C(14)-H(14A) |
109.1 |
|
C(15)-C(14)-H(14A) |
109.1 |
|
C(13)-C(14)-H(14B) |
109.1 |
|
C(15)-C(14)-H(14B) |
109.1 |
|
H(14A)-C(14)-H(14B) |
107.8 |
|
C(16)-C(15)-C(14) |
115.4(19) |
|
C(16)-C(15)-H(15A) |
108.4 |
|
C(14)-C(15)-H(15A) |
108.4 |
|
C(16)-C(15)-H(15B) |
108.4 |
|
C(14)-C(15)-H(15B) |
108.4 |
|
H(15A)-C(15)-H(15B) |
107.5 |
|
C(17)-C(16)-C(15) |
112(3) |
|
C(17)-C(16)-H(16A) |
109.1 |
|
C(15)-C(16)-H(16A) |
109.1 |
|
C(17)-C(16)-H(16B) |
109.1 |
|
C(15)-C(16)-H(16B) |
109.1 |
|
H(16A)-C(16)-H(16B) |
107.8 |
|
C(16)-C(17)-C(18) |
112(2) |
|
C(16)-C(17)-H(17A) |
109.1 |
|
C(18)-C(17)-H(17A) |
109.1 |
|
C(16)-C(17)-H(17B) |
109.1 |
|
C(18)-C(17)-H(17B) |
109.1 |
|
H(17A)-C(17)-H(17B) |
107.9 |
|
C(17)-C(18)-C(19) |
116(2) |
|
C(17)-C(18)-H(18A) |
108.3 |
|
C(19)-C(18)-H(18A) |
108.3 |
|
C(17)-C(18)-H(18B) |
108.3 |
|
C(19)-C(18)-H(18B) |
108.3 |
|
H(18A)-C(18)-H(18B) |
107.4 |
|
C(20)-C(19)-C(18) |
113(2) |
|
C(20)-C(19)-H(19A) |
109.0 |
|
C(18)-C(19)-H(19A) |
109.0 |
|
C(20)-C(19)-H(19B) |
109.0 |
|
C(18)-C(19)-H(19B) |
109.0 |
|
H(19A)-C(19)-H(19B) |
107.8 |
|
C(19)-C(20)-C(21) |
113(2) |
|
C(19)-C(20)-H(20A) |
109.1 |
|
C(21)-C(20)-H(20A) |
109.1 |
|
C(19)-C(20)-H(20B) |
109.1 |
|
C(21)-C(20)-H(20B) |
109.1 |
|
H(20A)-C(20)-H(20B) |
107.8 |
|
C(22)-C(21)-C(20) |
112(2) |
|
C(22)-C(21)-H(21A) |
109.3 |
|
C(20)-C(21)-H(21A) |
109.3 |
|
C(22)-C(21)-H(21B) |
109.3 |
|
C(20)-C(21)-H(21B) |
109.3 |
|
H(21A)-C(21)-H(21B) |
108.0 |
|
C(21)-C(22)-C(23) |
111(2) |
|
C(21)-C(22)-H(22A) |
109.5 |
|
C(23)-C(22)-H(22A) |
109.5 |
|
C(21)-C(22)-H(22B) |
109.5 |
|
C(23)-C(22)-H(22B) |
109.5 |
|
H(22A)-C(22)-H(22B) |
108.1 |
|
C(24)-C(23)-C(22) |
114(3) |
|
C(24)-C(23)-H(23A) |
108.8 |
|
C(22)-C(23)-H(23A) |
108.8 |
|
C(24)-C(23)-H(23B) |
108.8 |
|
C(22)-C(23)-H(23B) |
108.8 |
|
H(23A)-C(23)-H(23B) |
107.7 |
|
C(23)-C(24)-C(25) |
119(4) |
|
C(23)-C(24)-H(24A) |
107.6 |
|
C(25)-C(24)-H(24A) |
107.6 |
|
C(23)-C(24)-H(24B) |
107.6 |
|
C(25)-C(24)-H(24B) |
107.6 |
|
H(24A)-C(24)-H(24B) |
107.0 |
|
C(24)-C(25)-H(25A) |
109.5 |
|
C(24)-C(25)-H(25B) |
109.5 |
|
H(25A)-C(25)-H(25B) |
109.5 |
|
C(24)-C(25)-H(25C) |
109.5 |
|
H(25A)-C(25)-H(25C) |
109.5 |
|
H(25B)-C(25)-H(25C) |
109.5 |
|
C(9)-N(1)-C(4) |
125.0(16) |
|
C(9)-N(1)-C(6) |
118.7(15) |
|
C(4)-N(1)-C(6) |
116.3(15) |
|
C(7)-N(2)-C(6) |
133.0(18) |
|
C(7)-N(2)-H(2N) |
113.5 |
|
C(6)-N(2)-H(2N) |
113.5 |
|
C(3)-O(1)-C(4) |
105.7(12) |
|
C(2)-O(2)-H(2O) |
109.5 |
|
C(5)-O(3)-H(3O) |
109.5 |
|
C(10)-S(1)-C(1) |
98.6(11) |
Symmetry transformations used to generate equivalent atoms:
|
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
|
|
O(2) |
11(6) |
117(15) |
121(13) |
27(11) |
3(7) |
-8(7) |
|
O(3) |
44(8) |
9(6) |
191(17) |
4(8) |
-5(9) |
7(5) |
|
O(4) |
40(7) |
33(8) |
111(11) |
22(7) |
22(7) |
22(6) |
|
O(5) |
50(8) |
67(10) |
85(9) |
9(8) |
31(7) |
26(8) |
|
S(1) |
49(3) |
40(3) |
113(4) |
4(3) |
5(3) |
28(3) |
Tabelle 11: Hydrogencoordinates (x 104) and isotropic displacement parameters (A2x103) for OK-268
|
x |
y |
z |
U(eq) |
|
|
H(1) |
-4980 |
-97 |
-8714 |
87 |
|
H(2) |
-7359 |
-247 |
-8270 |
68 |
|
H(3) |
-9063 |
-3416 |
-8703 |
58 |
|
H(4) |
-5137 |
-5267 |
-8796 |
63 |
|
H(5A) |
-9668 |
-271 |
-9214 |
89 |
|
H(5B) |
-9988 |
668 |
-8765 |
89 |
|
H(8) |
-3599 |
303 |
-10004 |
65 |
|
H(9) |
-5151 |
-136 |
-9447 |
65 |
|
H(10A) |
-2564 |
1659 |
-8283 |
73 |
|
H(10B) |
-3826 |
1073 |
-7918 |
73 |
|
H(11A) |
-1427 |
-553 |
-7538 |
81 |
|
H(11B) |
-159 |
-433 |
-7909 |
81 |
|
H(12A) |
-223 |
3876 |
-7852 |
77 |
|
H(12B) |
-1256 |
3552 |
-7448 |
77 |
|
H(13A) |
2259 |
2088 |
-7563 |
74 |
|
H(13B) |
1225 |
1674 |
-7159 |
74 |
|
H(14A) |
1120 |
5736 |
-7036 |
101 |
|
H(14B) |
1861 |
6335 |
-7468 |
101 |
|
H(15A) |
3999 |
4144 |
-6805 |
75 |
|
H(15B) |
4748 |
4347 |
-7245 |
75 |
|
H(16A) |
4908 |
8555 |
-7194 |
105 |
|
H(16B) |
3945 |
8503 |
-6775 |
105 |
|
H(17A) |
7318 |
6645 |
-6914 |
91 |
|
H(17B) |
6349 |
6434 |
-6496 |
91 |
|
H(18A) |
6348 |
10573 |
-6432 |
83 |
|
H(18B) |
7230 |
10844 |
-6857 |
83 |
|
H(19A) |
9197 |
8747 |
-6150 |
104 |
|
H(19B) |
10078 |
9101 |
-6575 |
104 |
|
H(20A) |
8975 |
12793 |
-6076 |
112 |
|
H(20B) |
9783 |
13191 |
-6508 |
112 |
|
H(21A) |
11828 |
11025 |
-5833 |
131 |
|
H(21B) |
12635 |
11481 |
-6263 |
131 |
|
H(22A) |
11539 |
15265 |
-5740 |
106 |
|
H(22B) |
12360 |
15714 |
-6170 |
106 |
|
H(23A) |
14454 |
13350 |
-5506 |
138 |
|
H(23B) |
15264 |
14024 |
-5928 |
138 |
|
H(24A) |
14294 |
17476 |
-5324 |
227 |
|
H(24B) |
14870 |
18286 |
-5758 |
227 |
|
H(25A) |
17495 |
16178 |
-5149 |
169 |
|
H(25B) |
17465 |
18968 |
-5265 |
169 |
|
H(25C) |
18070 |
17017 |
-5584 |
169 |
|
H(2N) |
-913 |
-5559 |
-9666 |
64 |
|
H(2O) |
-6168 |
-3731 |
-7981 |
125 |
|
H(3O) |
-8111 |
3097 |
-9064 |
122 |
Tabelle 12: Torsion angles [deg] for OK-268
|
C(4)-C(1)-C(2)-O(2) |
78.5(18) |
|
S(1)-C(1)-C(2)-O(2) |
-40(2) |
|
C(4)-C(1)-C(2)-C(3) |
-37(2) |
|
S(1)-C(1)-C(2)-C(3) |
-155.3(16) |
|
O(2)-C(2)-C(3)-O(1) |
-91.2(19) |
|
C(1)-C(2)-C(3)-O(1) |
21(2) |
|
O(2)-C(2)-C(3)-C(5) |
146.7(17) |
|
C(1)-C(2)-C(3)-C(5) |
-101.0(19) |
|
C(2)-C(1)-C(4)-N(1) |
151.9(17) |
|
S(1)-C(1)-C(4)-N(1) |
-81.8(18) |
|
C(2)-C(1)-C(4)-O(1) |
40.1(18) |
|
S(1)-C(1)-C(4)-O(1) |
166.4(13) |
|
O(1)-C(3)-C(5)-O(3) |
-72(2) |
|
C(2)-C(3)-C(5)-O(3) |
53(2) |
|
O(5)-C(7)-C(8)-C(9) |
176(2) |
|
N(2)-C(7)-C(8)-C(9) |
3(3) |
|
C(7)-C(8)-C(9)-N(1) |
-5(3) |
|
S(1)-C(10)-C(11)-C(12) |
170.7(16) |
|
C(10)-C(11)-C(12)-C(13) |
-171.6(18) |
|
C(11)-C(12)-C(13)-C(14) |
-178.2(19) |
|
C(12)-C(13)-C(14)-C(15) |
-170.8(17) |
|
C(13)-C(14)-C(15)-C(16) |
172.0(19) |
|
C(14)-C(15)-C(16)-C(17) |
173.2(19) |
|
C(15)-C(16)-C(17)-C(18) |
-176.8(19) |
|
C(16)-C(17)-C(18)-C(19) |
-177.2(19) |
|
C(17)-C(18)-C(19)-C(20) |
-178(2) |
|
C(18)-C(19)-C(20)-C(21) |
-178(2) |
|
C(19)-C(20)-C(21)-C(22) |
-179(2) |
|
C(20)-C(21)-C(22)-C(23) |
180(2) |
|
C(21)-C(22)-C(23)-C(24) |
-175(3) |
|
C(22)-C(23)-C(24)-C(25) |
-173(3) |
|
C(8)-C(9)-N(1)-C(4) |
-176(2) |
|
C(8)-C(9)-N(1)-C(6) |
4(3) |
|
O(1)-C(4)-N(1)-C(9) |
47(2) |
|
C(1)-C(4)-N(1)-C(9) |
-64(2) |
|
O(1)-C(4)-N(1)-C(6) |
-132.3(15) |
|
C(1)-C(4)-N(1)-C(6) |
116.9(18) |
|
O(4)-C(6)-N(1)-C(9) |
177.5(19) |
|
N(2)-C(6)-N(1)-C(9) |
0(2) |
|
O(4)-C(6)-N(1)-C(4) |
-3(3) |
|
N(2)-C(6)-N(1)-C(4) |
179.4(16) |
|
O(5)-C(7)-N(2)-C(6) |
-172(2) |
|
C(8)-C(7)-N(2)-C(6) |
1(3) |
|
O(4)-C(6)-N(2)-C(7) |
-179(2) |
|
N(1)-C(6)-N(2)-C(7) |
-2(3) |
|
C(2)-C(3)-O(1)-C(4) |
4(2) |
|
C(5)-C(3)-O(1)-C(4) |
129.5(16) |
|
N(1)-C(4)-O(1)-C(3) |
-147.1(15) |
|
C(1)-C(4)-O(1)-C(3) |
-27.4(18) |
|
C(11)-C(10)-S(1)-C(1) |
-179.5(15) |
|
C(4)-C(1)-S(1)-C(10) |
157.0(15) |
|
C(2)-C(1)-S(1)-C(10 |
-86.9(19) |
Arabino- O 2, O 2´-Anhydro( O 3´, O 5´-tetraisopropyldisilyl)uridin OK 321
|
Identification code |
d:\x-data\kacz2 |
|
Empirical formula |
C22 H37 Cl3 N2 O6 Si2 |
|
Formula weight |
588.07 |
|
Temperature |
150(2) K |
|
Wavelength |
0.71073 A |
|
Crystal system, space group |
Monoclinic, P 21 |
|
Unit cell dimensions |
a = 8.104 A alpha = 90 deg. b = 10.382 A beta = 91.08 deg. c = 16.842 A gamma = 90 deg. |
|
Volume |
1416.8 A3 |
|
Z, Calculated density |
2, 1.379 Mg/m3 |
|
Absorption coefficient |
0.447 mm-1 |
|
F(000) |
620 |
|
Crystal size |
0.52 x 0.32 x 0.24 mm |
|
Theta range for data collection |
2.30 to 25.89 deg. |
|
Limiting indices |
-9<=h<=9, -12<=k<=12, -20<=l<=20 |
|
Reflections collected / unique |
10250 / 5476 [R(int) = 0.0161] |
|
Completeness to theta |
= 25.89 99.5 % |
|
Absorption correction |
None |
|
Max. and min. transmission |
0.9004 and 0.8009 |
|
Refinement method |
Full-matrix least-squares on F2 |
|
Data / restraints / parameters |
5476 / 1 / 373 |
|
Goodness-of-fit on F2 |
1.044 |
|
Final R indices [I>2sigma(I)] |
R1 = 0.0289, wR2 = 0.0698 |
|
R indices (all data) |
R1 = 0.0315, wR2 = 0.0705 |
|
Absolute structure parameter |
-0.02(5) |
|
Largest diff. peak and hole |
0.651 and -0.418 e e.A-3 |
|
X |
Y |
Z |
U(eq) |
|
|
C(1) |
1424(4) |
6701(3) |
2804(2) |
50(1) |
|
C(2) |
3126(5) |
6644(4) |
3065(3) |
77(1) |
|
C(3) |
941(4) |
5785(3) |
2132(2) |
40(1) |
|
C(4) |
-1744(3) |
8324(2) |
2617(1) |
24(1) |
|
C(5) |
-2393(4) |
7773(3) |
3396(2) |
46(1) |
|
C(6) |
-2466(3) |
9666(3) |
2454(2) |
34(1) |
|
C(7) |
817(3) |
11824(2) |
3928(2) |
27(1) |
|
C(8) |
-132(4) |
11369(3) |
4643(2) |
44(1) |
|
C(9) |
1521(4) |
13170(3) |
4064(2) |
54(1) |
|
C(10) |
4030(3) |
10118(2) |
4245(1) |
25(1) |
|
C(11) |
3406(4) |
9421(3) |
4983(2) |
47(1) |
|
C(12) |
5181(4) |
11200(4) |
4502(2) |
67(1) |
|
C(13) |
2307(3) |
11670(2) |
2096(1) |
21(1) |
|
C(14) |
2545(3) |
10832(2) |
1383(1) |
20(1) |
|
C(15) |
4221(3) |
10061(2) |
430(1) |
18(1) |
|
C(16) |
7261(3) |
10115(2) |
57(1) |
19(1) |
|
C(17) |
8639(3) |
9406(2) |
4(1) |
19(1) |
|
C(18) |
8645(2) |
8054(2) |
227(1) |
17(1) |
|
C(19) |
5948(2) |
8291(2) |
584(1) |
15(1) |
|
C(20) |
3269(3) |
8896(2) |
747(1) |
20(1) |
|
C(21) |
2590(2) |
9386(2) |
1533(1) |
19(1) |
|
C(22) |
6468(3) |
3193(2) |
2003(1) |
26(1) |
|
O(1) |
1021(2) |
8881(2) |
1719(1) |
23(1) |
|
O(2) |
1296(2) |
9348(2) |
3276(1) |
22(1) |
|
O(3) |
3266(2) |
11257(2) |
2770(1) |
20(1) |
|
O(4) |
4150(2) |
11040(1) |
1031(1) |
19(1) |
|
O(5) |
4475(2) |
7864(2) |
844(1) |
21(1) |
|
O(6) |
9845(2) |
7343(2) |
119(1) |
24(1) |
|
Si(1) |
552(1) |
8344(1) |
2610(1) |
19(1) |
|
Si(2) |
2337(1) |
10627(1) |
3551(1) |
17(1) |
|
Cl(1) |
5199(1) |
4467(1) |
1674(1) |
49(1) |
|
Cl(2) |
7302(1) |
3552(1) |
2948(1) |
45(1) |
|
Cl(3) |
8031(1) |
2908(1) |
1314(1) |
32(1) |
|
N(1) |
5865(2) |
9540(2) |
358(1) |
17(1) |
|
N(2) |
7210(2) |
7538(2) |
555(1) |
17(1) |
Tabelle 14: Bond lengths [A] and angles [deg] for OK-321
|
C(1)-C(2) |
1.441(4) |
|
C(1)-C(3) |
1.524(4) |
|
C(1)-Si(1) |
1.872(3) |
|
C(1)-H(1) |
1.0000 |
|
C(2)-H(2A) |
0.9800 |
|
C(2)-H(2B) |
0.9800 |
|
C(2)-H(2C) |
0.9800 |
|
C(3)-H(3A) |
0.9800 |
|
C(3)-H(3B) |
0.9800 |
|
C(3)-H(3C) |
0.9800 |
|
C(4)-C(5) |
1.533(3) |
|
C(4)-C(6) |
1.534(4) |
|
C(4)-Si(1) |
1.861(2) |
|
C(4)-H(4) |
0.94(3) |
|
C(5)-H(5A) |
0.9800 |
|
C(5)-H(5B) |
0.9800 |
|
C(5)-H(5C) |
0.9800 |
|
C(6)-H(6A) |
0.9800 |
|
C(6)-H(6B) |
0.9800 |
|
C(6)-H(6C) |
0.9800 |
|
C(7)-C(8) |
1.516(4) |
|
C(7)-C(9) |
1.525(4) |
|
C(7)-Si(2) |
1.870(2) |
|
C(7)-H(7) |
0.83(3) |
|
C(8)-H(8A) |
0.9800 |
|
C(8)-H(8B) |
0.9800 |
|
C(8)-H(8C) |
0.9800 |
|
C(9)-H(9A) |
0.9800 |
|
C(9)-H(9B) |
0.9800 |
|
C(9)-H(9C) |
0.9800 |
|
C(10)-C(12) |
1.518(4) |
|
C(10)-C(11) |
1.532(3) |
|
C(10)-Si(2) |
1.863(2) |
|
C(10)-H(10) |
0.95(4) |
|
C(11)-H(11A) |
0.9800 |
|
C(11)-H(11B) |
0.9800 |
|
C(11)-H(11C) |
0.9800 |
|
C(12)-H(12A) |
0.9800 |
|
C(12)-H(12B) |
0.9800 |
|
C(12)-H(12C) |
0.9800 |
|
C(13)-O(3) |
1.430(3) |
|
C(13)-C(14) |
1.498(3) |
|
C(13)-H(13A) |
0.96(2) |
|
C(13)-H(13B) |
1.01(3) |
|
C(14)-O(4) |
1.456(2) |
|
C(14)-C(21) |
1.523(3) |
|
C(14)-H(14) |
0.99(2) |
|
C(15)-O(4) |
1.437(2) |
|
C(15)-N(1) |
1.445(3) |
|
C(15)-C(20) |
1.536(3) |
|
C(15)-H(153) |
0.93(3) |
|
C(16)-C(17) |
1.341(3) |
|
C(16)-N(1) |
1.385(3) |
|
C(16)-H(16) |
0.96(3) |
|
C(17)-C(18) |
1.453(3) |
|
C(17)-H(17) |
0.92(3) |
|
C(18)-O(6) |
1.238(2) |
|
C(18)-N(2) |
1.403(3) |
|
C(19)-N(2) |
1.290(3) |
|
C(19)-N(1) |
1.353(3) |
|
C(19)-O(5) |
1.353(2) |
|
C(20)-O(5) |
1.457(3) |
|
C(20)-C(21) |
1.531(3) |
|
C(20)-H(20) |
0.90(3) |
|
C(21)-O(1) |
1.415(2) |
|
C(21)-H(21) |
1.00(3) |
|
C(22)-Cl(2) |
1.757(2) |
|
C(22)-Cl(1) |
1.759(2) |
|
C(22)-Cl(3) |
1.759(2) |
|
C(22)-H(22) |
0.83(3) |
|
O(1)-Si(1) |
1.6524(16) |
|
O(2)-Si(2) |
1.6354(16) |
|
O(2)-Si(1) |
1.6368(15) |
|
O(3)-Si(2) |
1.6611(15) |
|
C(2)-C(1)-C(3) |
115.6(3) |
|
C(2)-C(1)-Si(1) |
116.5(2) |
|
C(3)-C(1)-Si(1) |
110.40(19) |
|
C(2)-C(1)-H(1) |
104.2 |
|
C(3)-C(1)-H(1) |
104.2 |
|
Si(1)-C(1)-H(1) |
104.2 |
|
C(1)-C(2)-H(2A) |
109.5 |
|
C(1)-C(2)-H(2B) |
109.5 |
|
H(2A)-C(2)-H(2B) |
109.5 |
|
C(1)-C(2)-H(2C) |
109.5 |
|
H(2A)-C(2)-H(2C) |
109.5 |
|
H(2B)-C(2)-H(2C) |
109.5 |
|
C(1)-C(3)-H(3A) |
109.5 |
|
C(1)-C(3)-H(3B) |
109.5 |
|
H(3A)-C(3)-H(3B) |
109.5 |
|
C(1)-C(3)-H(3C) |
109.5 |
|
H(3A)-C(3)-H(3C) |
109.5 |
|
H(3B)-C(3)-H(3C) |
109.5 |
|
C(5)-C(4)-C(6) |
110.9(2) |
|
C(5)-C(4)-Si(1) |
111.64(17) |
|
C(6)-C(4)-Si(1) |
111.52(16) |
|
C(5)-C(4)-H(4) |
110.2(16) |
|
C(6)-C(4)-H(4) |
107.5(16) |
|
Si(1)-C(4)-H(4) |
104.9(15) |
|
C(4)-C(5)-H(5A) |
109.5 |
|
C(4)-C(5)-H(5B) |
109.5 |
|
H(5A)-C(5)-H(5B) |
109.5 |
|
C(4)-C(5)-H(5C) |
109.5 |
|
H(5A)-C(5)-H(5C) |
109.5 |
|
H(5B)-C(5)-H(5C) |
109.5 |
|
C(4)-C(6)-H(6A) |
109.5 |
|
C(4)-C(6)-H(6B) |
109.5 |
|
H(6A)-C(6)-H(6B) |
109.5 |
|
C(4)-C(6)-H(6C) |
109.5 |
|
H(6A)-C(6)-H(6C) |
109.5 |
|
H(6B)-C(6)-H(6C) |
109.5 |
|
C(8)-C(7)-C(9) |
111.1(2) |
|
C(8)-C(7)-Si(2) |
114.20(19) |
|
C(9)-C(7)-Si(2) |
114.41(18) |
|
C(8)-C(7)-H(7) |
106(2) |
|
C(9)-C(7)-H(7) |
105(2) |
|
Si(2)-C(7)-H(7) |
105(2) |
|
C(7)-C(8)-H(8A) |
109.5 |
|
C(7)-C(8)-H(8B) |
109.5 |
|
H(8A)-C(8)-H(8B) |
109.5 |
|
C(7)-C(8)-H(8C) |
109.5 |
|
H(8A)-C(8)-H(8C) |
109.5 |
|
H(8B)-C(8)-H(8C) |
109.5 |
|
C(7)-C(9)-H(9A) |
109.5 |
|
C(7)-C(9)-H(9B) |
109.5 |
|
H(9A)-C(9)-H(9B) |
109.5 |
|
C(7)-C(9)-H(9C) |
109.5 |
|
H(9A)-C(9)-H(9C) |
109.5 |
|
H(9B)-C(9)-H(9C) |
109.5 |
|
C(12)-C(10)-C(11) |
109.2(2) |
|
C(12)-C(10)-Si(2) |
114.2(2) |
|
C(11)-C(10)-Si(2) |
113.14(17) |
|
C(12)-C(10)-H(10) |
104(2) |
|
C(11)-C(10)-H(10) |
111(2) |
|
Si(2)-C(10)-H(10) |
104(2) |
|
C(10)-C(11)-H(11A) |
109.5 |
|
C(10)-C(11)-H(11B) |
109.5 |
|
H(11A)-C(11)-H(11B) |
109.5 |
|
C(10)-C(11)-H(11C) |
109.5 |
|
H(11A)-C(11)-H(11C) |
109.5 |
|
H(11B)-C(11)-H(11C) |
109.5 |
|
C(10)-C(12)-H(12A) |
109.5 |
|
C(10)-C(12)-H(12B) |
109.5 |
|
H(12A)-C(12)-H(12B) |
109.5 |
|
C(10)-C(12)-H(12C) |
109.5 |
|
H(12A)-C(12)-H(12C) |
109.5 |
|
H(12B)-C(12)-H(12C) |
109.5 |
|
O(3)-C(13)-C(14) |
112.71(18) |
|
O(3)-C(13)-H(13A) |
110.4(13) |
|
C(14)-C(13)-H(13A) |
105.9(14) |
|
O(3)-C(13)-H(13B) |
111.2(16) |
|
C(14)-C(13)-H(13B) |
106.1(15) |
|
H(13A)-C(13)-H(13B) |
110(2) |
|
O(4)-C(14)-C(13) |
111.63(18) |
|
O(4)-C(14)-C(21) |
101.25(16) |
|
C(13)-C(14)-C(21) |
116.30(18) |
|
O(4)-C(14)-H(14) |
108.7(14) |
|
C(13)-C(14)-H(14) |
112.6(14) |
|
C(21)-C(14)-H(14) |
105.6(15) |
|
O(4)-C(15)-N(1) |
111.92(17) |
|
O(4)-C(15)-C(20) |
106.61(16) |
|
N(1)-C(15)-C(20) |
101.79(17) |
|
O(4)-C(15)-H(153) |
109.6(16) |
|
N(1)-C(15)-H(153) |
111.7(15) |
|
C(20)-C(15)-H(153) |
114.9(16) |
|
C(17)-C(16)-N(1) |
118.3(2) |
|
C(17)-C(16)-H(16) |
124.5(15) |
|
N(1)-C(16)-H(16) |
117.1(15) |
|
C(16)-C(17)-C(18) |
120.77(19) |
|
C(16)-C(17)-H(17) |
116.8(16) |
|
C(18)-C(17)-H(17) |
122.2(16) |
|
O(6)-C(18)-N(2) |
119.30(19) |
|
O(6)-C(18)-C(17) |
122.51(18) |
|
N(2)-C(18)-C(17) |
118.17(17) |
|
N(2)-C(19)-N(1) |
127.30(18) |
|
N(2)-C(19)-O(5) |
121.25(18) |
|
N(1)-C(19)-O(5) |
111.43(17) |
|
O(5)-C(20)-C(21) |
113.51(17) |
|
O(5)-C(20)-C(15) |
106.10(16) |
|
C(21)-C(20)-C(15) |
103.28(17) |
|
O(5)-C(20)-H(20) |
109.6(17) |
|
C(21)-C(20)-H(20) |
111.5(15) |
|
C(15)-C(20)-H(20) |
112.6(16) |
|
O(1)-C(21)-C(14) |
112.50(17) |
|
O(1)-C(21)-C(20) |
114.06(17) |
|
C(14)-C(21)-C(20) |
101.08(17) |
|
O(1)-C(21)-H(21) |
114.6(14) |
|
C(14)-C(21)-H(21) |
105.1(15) |
|
C(20)-C(21)-H(21) |
108.4(15) |
|
Cl(2)-C(22)-Cl(1) |
109.81(14) |
|
Cl(2)-C(22)-Cl(3) |
111.32(13) |
|
Cl(1)-C(22)-Cl(3) |
110.02(13) |
|
Cl(2)-C(22)-H(22) |
109.4(18) |
|
Cl(1)-C(22)-H(22) |
106.6(18) |
|
Cl(3)-C(22)-H(22) |
109.6(18) |
|
C(21)-O(1)-Si(1) |
123.28(13) |
|
Si(2)-O(2)-Si(1) |
153.14(10) |
|
C(13)-O(3)-Si(2) |
119.93(13) |
|
C(15)-O(4)-C(14) |
103.26(15) |
|
C(19)-O(5)-C(20) |
108.48(16) |
|
O(2)-Si(1)-O(1) |
108.61(8) |
|
O(2)-Si(1)-C(4) |
111.00(10) |
|
O(1)-Si(1)-C(4) |
104.86(9) |
|
O(2)-Si(1)-C(1) |
109.13(10) |
|
O(1)-Si(1)-C(1) |
111.91(14) |
|
C(4)-Si(1)-C(1) |
111.26(14) |
|
O(2)-Si(2)-O(3) |
109.56(8) |
|
O(2)-Si(2)-C(10) |
108.51(10) |
|
O(3)-Si(2)-C(10) |
105.62(9) |
|
O(2)-Si(2)-C(7) |
107.25(10) |
|
O(3)-Si(2)-C(7) |
108.59(10) |
|
C(10)-Si(2)-C(7) |
117.18(11) |
|
C(19)-N(1)-C(16) |
118.67(17) |
|
C(19)-N(1)-C(15) |
112.10(17) |
|
C(16)-N(1)-C(15) |
129.10(18) |
|
C(19)-N(2)-C(18) |
116.57(17) |
Symmetry transformations used to generate equivalent atoms:
|
U11 |
U22 |
U33 |
U23 |
U13 |
U12 |
|
|
C(1) |
62(2) |
23(1) |
65(2) |
-12(1) |
-33(2) |
16(1) |
|
C(2) |
77(3) |
43(2) |
108(3) |
-28(2) |
-55(2) |
29(2) |
|
C(3) |
46(2) |
22(1) |
52(2) |
-11(1) |
-8(1) |
2(1) |
|
C(4) |
22(1) |
29(1) |
21(1) |
-1(1) |
0(1) |
-8(1) |
|
C(5) |
47(2) |
51(2) |
41(2) |
8(1) |
16(1) |
-16(2) |
|
C(6) |
21(1) |
42(2) |
38(1) |
5(1) |
-3(1) |
4(1) |
|
C(7) |
26(1) |
26(1) |
28(1) |
-8(1) |
-1(1) |
6(1) |
|
C(8) |
39(2) |
45(2) |
48(2) |
-13(1) |
19(1) |
5(1) |
|
C(9) |
64(2) |
27(2) |
73(2) |
-19(1) |
28(2) |
0(1) |
|
C(10) |
21(1) |
30(1) |
25(1) |
-3(1) |
-4(1) |
1(1) |
|
C(11) |
41(2) |
56(2) |
44(2) |
26(1) |
-10(1) |
-5(1) |
|
C(12) |
62(2) |
76(3) |
59(2) |
26(2) |
-39(2) |
-41(2) |
|
C(13) |
21(1) |
21(1) |
22(1) |
0(1) |
1(1) |
6(1) |
|
C(14) |
17(1) |
24(1) |
18(1) |
-2(1) |
-1(1) |
5(1) |
|
C(15) |
17(1) |
22(1) |
15(1) |
-3(1) |
-1(1) |
5(1) |
|
C(16) |
25(1) |
15(1) |
16(1) |
3(1) |
4(1) |
-3(1) |
|
C(17) |
20(1) |
19(1) |
18(1) |
-1(1) |
4(1) |
-4(1) |
|
C(18) |
18(1) |
17(1) |
15(1) |
-4(1) |
-1(1) |
0(1) |
|
C(19) |
18(1) |
15(1) |
13(1) |
-4(1) |
0(1) |
-4(1) |
|
C(20) |
15(1) |
23(1) |
22(1) |
-8(1) |
-3(1) |
1(1) |
|
C(21) |
13(1) |
25(1) |
21(1) |
-5(1) |
-1(1) |
-1(1) |
|
C(22) |
26(1) |
29(1) |
23(1) |
2(1) |
1(1) |
1(1) |
|
O(1) |
15(1) |
32(1) |
21(1) |
-7(1) |
0(1) |
-5(1) |
|
O(2) |
24(1) |
20(1) |
21(1) |
-3(1) |
-3(1) |
-3(1) |
|
O(3) |
20(1) |
21(1) |
19(1) |
-4(1) |
-1(1) |
0(1) |
|
O(4) |
20(1) |
18(1) |
19(1) |
-4(1) |
3(1) |
2(1) |
|
O(5) |
17(1) |
16(1) |
29(1) |
-3(1) |
6(1) |
-3(1) |
|
O(6) |
20(1) |
22(1) |
29(1) |
-5(1) |
3(1) |
3(1) |
|
Si(1) |
19(1) |
16(1) |
21(1) |
-4(1) |
-5(1) |
1(1) |
|
Si(2) |
16(1) |
18(1) |
17(1) |
-5(1) |
-2(1) |
1(1) |
|
Cl(1) |
49(1) |
59(1) |
40(1) |
18(1) |
8(1) |
28(1) |
|
Cl(2) |
58(1) |
55(1) |
23(1) |
-1(1) |
-8(1) |
1(1) |
|
Cl(3) |
30(1) |
37(1) |
31(1) |
0(1) |
7(1) |
3(1) |
|
N(1) |
18(1) |
14(1) |
17(1) |
1(1) |
0(1) |
2(1) |
|
N(2) |
19(1) |
13(1) |
18(1) |
-2(1) |
2(1) |
-1(1) |
Tabelle 16: Hydrogen coordinates ( x 104) and isotropic displacement parameters (A2x 103) for OK-321
|
X |
Y |
Z |
U(eq) |
|
|
H(1) |
796 |
6379 |
3269 |
60 |
|
H(2A) |
3428 |
5748 |
3179 |
92 |
|
H(2B) |
3277 |
7164 |
3547 |
92 |
|
H(2C) |
3831 |
6981 |
2647 |
92 |
|
H(3A) |
1404 |
4930 |
2242 |
48 |
|
H(3B) |
1372 |
6111 |
1631 |
48 |
|
H(3C) |
-265 |
5725 |
2092 |
48 |
|
H(4) |
-2060(30) |
7790(30) |
2190(15) |
29(7) |
|
H(5A) |
-2001 |
8304 |
3841 |
55 |
|
H(5B) |
-1991 |
6889 |
3465 |
55 |
|
H(5C) |
-3602 |
7772 |
3378 |
55 |
|
H(6A) |
-2044 |
9996 |
1952 |
40 |
|
H(6B) |
-2144 |
10250 |
2887 |
40 |
|
H(6C) |
-3673 |
9609 |
2419 |
40 |
|
H(7) |
120(40) |
11910(30) |
3564(19) |
44(9) |
|
H(8A) |
621 |
11299 |
5103 |
52 |
|
H(8B) |
-623 |
10525 |
4529 |
52 |
|
H(8C) |
-1007 |
11989 |
4759 |
52 |
|
H(9A) |
639 |
13750 |
4230 |
65 |
|
H(9B) |
1994 |
13489 |
3570 |
65 |
|
H(9C) |
2383 |
13135 |
4480 |
65 |
|
H(10) |
4700(40) |
9570(40) |
3940(20) |
58(10) |
|
H(11A) |
2730 |
8680 |
4819 |
56 |
|
H(11B) |
2738 |
10014 |
5296 |
56 |
|
H(11C) |
4349 |
9121 |
5305 |
56 |
|
H(12A) |
4609 |
11773 |
4868 |
80 |
|
H(12B) |
5517 |
11688 |
4034 |
80 |
|
H(12C) |
6160 |
10836 |
4769 |
80 |
|
H(13A) |
1150(30) |
11630(20) |
2207(13) |
13(5) |
|
H(13B) |
2620(30) |
12570(30) |
1930(16) |
33(7) |
|
H(14) |
1680(30) |
10960(20) |
971(14) |
21(6) |
|
H(153) |
3820(30) |
10390(30) |
-48(15) |
23(6) |
|
H(16) |
7180(30) |
11010(30) |
-85(14) |
24(6) |
|
H(17) |
9540(30) |
9800(30) |
-218(15) |
26(7) |
|
H(20) |
2450(30) |
8640(30) |
411(14) |
24(6) |
|
H(21) |
3460(30) |
9260(30) |
1957(14) |
24(6) |
|
H(22) |
5870(30) |
2550(30) |
2033(15) |
25(7) |
Tabelle 17: Torsion angles [deg] for OK-321
|
O(3)-C(13)-C(14)-O(4) |
-73.0(2) |
|
O(3)-C(13)-C(14)-C(21) |
42.5(3) |
|
N(1)-C(16)-C(17)-C(18) |
2.5(3) |
|
C(16)-C(17)-C(18)-O(6) |
173.3(2) |
|
C(16)-C(17)-C(18)-N(2) |
-4.8(3) |
|
O(4)-C(15)-C(20)-O(5) |
-115.59(16) |
|
N(1)-C(15)-C(20)-O(5) |
1.81(19) |
|
O(4)-C(15)-C(20)-C(21) |
4.1(2) |
|
N(1)-C(15)-C(20)-C(21) |
121.47(17) |
|
O(4)-C(14)-C(21)-O(1) |
-167.21(15) |
|
C(13)-C(14)-C(21)-O(1) |
71.6(2) |
|
O(4)-C(14)-C(21)-C(20) |
-45.15(18) |
|
C(13)-C(14)-C(21)-C(20) |
-166.32(18) |
|
O(5)-C(20)-C(21)-O(1) |
-99.9(2) |
|
C(15)-C(20)-C(21)-O(1) |
145.67(18) |
|
O(5)-C(20)-C(21)-C(14) |
139.12(17) |
|
C(15)-C(20)-C(21)-C(14) |
24.70(19) |
|
C(14)-C(21)-O(1)-Si(1) |
-110.30(18) |
|
C(20)-C(21)-O(1)-Si(1) |
135.32(16) |
|
C(14)-C(13)-O(3)-Si(2) |
-110.47(18) |
|
N(1)-C(15)-O(4)-C(14) |
-143.44(17) |
|
C(20)-C(15)-O(4)-C(14) |
-32.96(19) |
|
C(13)-C(14)-O(4)-C(15) |
173.35(17) |
|
C(21)-C(14)-O(4)-C(15) |
48.96(18) |
|
N(2)-C(19)-O(5)-C(20) |
-175.39(17) |
|
N(1)-C(19)-O(5)-C(20) |
3.1(2) |
|
C(21)-C(20)-O(5)-C(19) |
-115.75(18) |
|
C(15)-C(20)-O(5)-C(19) |
-3.0(2) |
|
Si(2)-O(2)-Si(1)-O(1) |
-3.2(3) |
|
Si(2)-O(2)-Si(1)-C(4) |
-118.0(2) |
|
Si(2)-O(2)-Si(1)-C(1) |
119.0(3) |
|
C(21)-O(1)-Si(1)-O(2) |
42.95(18) |
|
C(21)-O(1)-Si(1)-C(4) |
161.67(17) |
|
C(21)-O(1)-Si(1)-C(1) |
-77.59(19) |
|
C(5)-C(4)-Si(1)-O(2) |
-66.1(2) |
|
C(6)-C(4)-Si(1)-O(2) |
58.57(18) |
|
C(5)-C(4)-Si(1)-O(1) |
176.85(19) |
|
C(6)-C(4)-Si(1)-O(1) |
-58.53(18) |
|
C(5)-C(4)-Si(1)-C(1) |
55.7(2) |
|
C(6)-C(4)-Si(1)-C(1) |
-179.70(18) |
|
C(2)-C(1)-Si(1)-O(2) |
-37.9(4) |
|
C(3)-C(1)-Si(1)-O(2) |
-172.4(2) |
|
C(2)-C(1)-Si(1)-O(1) |
82.3(3) |
|
C(3)-C(1)-Si(1)-O(1) |
-52.1(3) |
|
C(2)-C(1)-Si(1)-C(4) |
-160.7(3) |
|
C(3)-C(1)-Si(1)-C(4) |
64.8(3) |
|
Si(1)-O(2)-Si(2)-O(3) |
-6.6(3) |
|
Si(1)-O(2)-Si(2)-C(10) |
-121.5(2) |
|
Si(1)-O(2)-Si(2)-C(7) |
111.1(2) |
|
C(13)-O(3)-Si(2)-O(2) |
59.23(16) |
|
C(13)-O(3)-Si(2)-C(10) |
175.91(16) |
|
C(13)-O(3)-Si(2)-C(7) |
-57.61(18) |
|
C(12)-C(10)-Si(2)-O(2) |
175.6(2) |
|
C(11)-C(10)-Si(2)-O(2) |
-58.5(2) |
|
C(12)-C(10)-Si(2)-O(3) |
58.2(2) |
|
C(11)-C(10)-S i(2)-O(3) |
-175.9(2) |
|
C(12)-C(10)-Si(2)-C(7) |
-62.8(3) |
|
C(11)-C(10)-Si(2)-C(7) |
63.0(2) |
|
C(8)-C(7)-Si(2)-O(2) |
61.4(2) |
|
C(9)-C(7)-Si(2)-O(2) |
-168.9(2) |
|
C(8)-C(7)-Si(2)-O(3) |
179.75(18) |
|
C(9)-C(7)-Si(2)-O(3) |
-50.6(2) |
|
C(8)-C(7)-Si(2)-C(10) |
-60.8(2) |
|
C(9)-C(7)-Si(2)-C(10) |
68.8(2) |
|
N(2)-C(19)-N(1)-C(16) |
0.1(3) |
|
O(5)-C(19)-N(1)-C(16) |
-178.28(16) |
|
N(2)-C(19)-N(1)-C(15) |
176.46(19) |
|
O(5)-C(19)-N(1)-C(15) |
-2.0(2) |
|
C(17)-C(16)-N(1)-C(19) |
-0.2(3) |
|
C(17)-C(16)-N(1)-C(15) |
-175.78(19) |
|
O(4)-C(15)-N(1)-C(19) |
113.46(19) |
|
C(20)-C(15)-N(1)-C(19) |
0.0(2) |
|
O(4)-C(15)-N(1)-C(16) |
-70.7(3) |
|
C(20)-C(15)-N(1)-C(16) |
175.81(19) |
|
N(1)-C(19)-N(2)-C(18) |
-2.4(3) |
|
O(5)-C(19)-N(2)-C(18) |
175.84(16) |
|
O(6)-C(18)-N(2)-C(19) |
-173.66(18) |
|
C(17)-C(18)-N(2)-C(19) |
4.6(3) |
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