Information card for entry 2200137

Structure parameters

• 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 ų
• 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