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Information card for entry 2200137
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| Coordinates | 2200137.cif |
|---|---|
| Structure factors | 2200137.hkl |
| Original IUCr paper | HTML |
| Formula | C18 H17 N O4 S |
|---|---|
| Calculated formula | C18 H17 N O4 S |
| SMILES | S1[C@H]([C@@H](O)C(=O)N(c2ccccc12)CC(=O)OC)c1ccccc1.S1[C@@H]([C@H](O)C(=O)N(c2ccccc12)CC(=O)OC)c1ccccc1 |
| Title of publication | Methyl (3-hydroxy-4-oxo-2-phenyl-1,5-benzothiazepin-5-yl)acetate |
| Authors of publication | Zerzouf, A.; El Meslouhi, H.; Salem, M.; Essassi, E. M.; Pierrot, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | o362 - o363 |
| a | 13.6308 ± 0.0008 Å |
| b | 15.1336 ± 0.0009 Å |
| c | 16.154 ± 0.001 Å |
| α | 90 ± 0.004° |
| β | 151.086 ± 0.003° |
| γ | 90 ± 0.01° |
| Cell volume | 1611.2 ± 0.2 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.065 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for all reflections | 0.05 |
| Weighted residual factors for all reflections included in the refinement | 0.048 |
| Goodness-of-fit parameter for all reflections | 1.51 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.364 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.