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Information card for entry 2000495
Preview
| Coordinates | 2000495.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C26 H31 N O4 S |
|---|---|
| Calculated formula | C26 H31 N O4 S |
| SMILES | N#CC[C@@H]1[C@H]2CCc3c([C@@H]2CC[C@@]1(C)COS(=O)(=O)c1ccc(cc1)C)ccc(c3)OC |
| Title of publication | <small>D</small>-Secoestrone derivatives. II. 16-Cyano-3-methoxy-16,17-secoestra-1,3,5(10)-trien-17-yl <i>p</i>-toluenesulfonate |
| Authors of publication | Stanković, S.; Stefanović, A.; Bruvo, M.; Altomare, A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1992 |
| Journal volume | 48 |
| Journal issue | 11 |
| Pages of publication | 2082 - 2085 |
| a | 31.196 ± 0.008 Å |
| b | 7.748 ± 0.001 Å |
| c | 10.154 ± 0.002 Å |
| α | 90° |
| β | 96.32 ± 0.02° |
| γ | 90° |
| Cell volume | 2439.4 ± 0.9 Å3 |
| Cell temperature | 293 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 significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.061 |
| Goodness-of-fit parameter for significantly intense reflections | 0.6 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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