Information card for entry 2223554

Structure parameters

• Chemical name: 2-(3-Oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)acetic acid monohydrate
• Formula: C10 H11 N O4 S
• Calculated formula: C10 H11 N O4 S
• SMILES: S1c2ccccc2N(C(=O)C1)CC(=O)O.O
• Title of publication: 2-(3-Oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)acetic acid monohydrate
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Janardhana, G.; Khader, A. M. A.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2358 - o2359
• a: 7.5897 ± 0.0001 Å
• b: 9.2208 ± 0.0002 Å
• c: 15.6701 ± 0.0003 Å
• α: 90°
• β: 94.336 ± 0.001°
• γ: 90°
• Cell volume: 1093.5 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.054
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes