Information card for entry 2230060
Chemical name |
(8<i>S</i>,9<i>S</i>,10<i>R</i>)-4-(4-Chlorobenzyloxy)-7,8-didehydro-3,7- dimethoxy-17-methylmorphinan-6-one monohydrate |
Formula |
C26 H30 Cl N O5 |
Calculated formula |
C26 H30 Cl N O5 |
SMILES |
Clc1ccc(cc1)COc1c(OC)ccc2c1[C@@]13[C@@H]([C@@H](N(CC3)C)C2)C=C(OC)C(=O)C1.O |
Title of publication |
(8<i>S</i>,9<i>S</i>,10<i>R</i>)-4-(4-Chlorobenzyloxy)-7,8-didehydro-3,7-dimethoxy-17-methylmorphinan-6-one monohydrate |
Authors of publication |
Zheng, Xing-Liang; Chen, Shu-Jun; Jiang, Ning-Fei; Zhan, Sue-Hui |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
5 |
Pages of publication |
o1190 |
a |
8.8866 ± 0.0004 Å |
b |
14.6386 ± 0.0007 Å |
c |
9.186 ± 0.0004 Å |
α |
90° |
β |
91.618 ± 0.001° |
γ |
90° |
Cell volume |
1194.51 ± 0.09 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
5 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0322 |
Residual factor for significantly intense reflections |
0.0299 |
Weighted residual factors for significantly intense reflections |
0.0796 |
Weighted residual factors for all reflections included in the refinement |
0.082 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.045 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2230060.html