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Information card for entry 1549951
Preview
| Coordinates | 1549951.cif |
|---|---|
| Structure factors | 1549951.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepine-2-thione ethanol monosolvate |
|---|---|
| Formula | C17 H24 N2 O S |
| Calculated formula | C17 H24 N2 O S |
| SMILES | S=C1N[C@@H]2CCCC[C@H]2NC(=C1)c1ccccc1.OCC.S=C1N[C@H]2CCCC[C@@H]2NC(=C1)c1ccccc1.OCC |
| Title of publication | 4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepine-2-thione ethanol monosolvate |
| Authors of publication | Al Garadi, Wedad; Ramli, Youssef; El Ghayati, Lhoussaine; El Hafi, Mohamed; Moussaif, Ahmed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181276 |
| a | 12.0255 ± 0.0002 Å |
| b | 8.9303 ± 0.0002 Å |
| c | 15.8822 ± 0.0003 Å |
| α | 90° |
| β | 95.813 ± 0.001° |
| γ | 90° |
| Cell volume | 1696.84 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210980 (current) | 2018-09-15 | cif/ hkl/ Adding structures of 1549951 via cif-deposit CGI script. |
1549951.cif 1549951.hkl |
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