Information card for entry 2005968

Structure parameters

• Formula: C16 H17 N O4 S
• Calculated formula: C16 H17 N O4 S
• SMILES: c1c2c(ccc1)NC(=O)[C@@H](S2)[C@@H](O)c1ccc(cc1)OC.O.c1c2c(ccc1)NC(=O)[C@H](S2)[C@H](O)c1ccc(cc1)OC.O
• Title of publication: (±)-2-[Hydroxy(4-methoxyphenyl)methyl]-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one Hydrate
• 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: 313 - 315
• a: 12.05 ± 0.006 Å
• b: 5.612 ± 0.002 Å
• c: 23.795 ± 0.004 Å
• α: 90°
• β: 102.46 ± 0.02°
• γ: 90°
• Cell volume: 1571.2 ± 1 ų
• Cell temperature: 294 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 significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.094
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No