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Information card for entry 1545018
Preview
| Coordinates | 1545018.cif |
|---|---|
| Structure factors | 1545018.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Ethyl-4-phenyl-1,5-benzodiazepine-2-thione |
|---|---|
| Formula | C17 H16 N2 S |
| Calculated formula | C17 H16 N2 S |
| SMILES | S=C1N(c2ccccc2N=C(C1)c1ccccc1)CC |
| Title of publication | 1-Ethyl-4-phenyl-1,5-benzodiazepine-2-thione |
| Authors of publication | El Ghayati, Lhoussaine; Hamou Ahabchane, Noureddine; Lamine Doumbia, Mohamadou; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x161998 |
| a | 8.4001 ± 0.0008 Å |
| b | 9.6239 ± 0.0009 Å |
| c | 18.0037 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1455.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0871 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545018.cif 1545018.hkl |
| 190048 | 2017-01-08 | cif/ hkl/ Adding structures of 1545018 via cif-deposit CGI script. |
1545018.cif 1545018.hkl |
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Users of the data should acknowledge the original authors of the
structural data.