Information card for entry 2003867

Structure parameters

• Formula: C18 H17 N O4 S
• Calculated formula: C18 H17 N O4 S
• SMILES: S1c2ccccc2NC(=O)[C@H](OC(=O)C)[C@H]1c1ccc(OC)cc1.S1c2ccccc2NC(=O)[C@@H](OC(=O)C)[C@@H]1c1ccc(OC)cc1
• Title of publication: <i>trans</i>-(±)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate
• Authors of publication: Kumaradhas, P.; Nirmala, K. A.; Ravikumar, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1932 - 1934
• a: 11.984 ± 0.002 Å
• b: 8.769 ± 0.001 Å
• c: 16.215 ± 0.002 Å
• α: 90°
• β: 91.24 ± 0.02°
• γ: 90°
• Cell volume: 1703.6 ± 0.4 ų
• Cell temperature: 294 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 significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for significantly intense reflections: 0.91
• Diffraction radiation wavelength: 0.7106 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No