Information card for entry 2005967

Structure parameters

• Formula: C16 H15 N O4 S
• Calculated formula: C16 H15 N O4 S
• SMILES: c1c2c(ccc1)NC(=O)[C@@H]([C@H](S2=O)c1ccc(cc1)OC)O.c1c2c(ccc1)NC(=O)[C@H]([C@@H](S2=O)c1ccc(cc1)OC)O
• Title of publication: (±)-<i>trans</i>-3-Hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine 1-Oxide
• Authors of publication: Kumaradhas, P.; Nirmala, K. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 315 - 318
• a: 7.721 ± 0.004 Å
• b: 8.695 ± 0.002 Å
• c: 11.347 ± 0.009 Å
• α: 83.09 ± 0.04°
• β: 79.79 ± 0.06°
• γ: 81.38 ± 0.02°
• Cell volume: 737.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.14
• Goodness-of-fit parameter for significantly intense reflections: 1.26
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No