Information card for entry 2219619

Structure parameters

• Chemical name: Methyl 3-hydroxy-4-oxo-3,4-dihydro-2<i>H</i>-1,2-benzothiazine-3- carboxylate 1,1-dioxide monohydrate
• Formula: C10 H11 N O7 S
• Calculated formula: C10 H11 N O7 S
• SMILES: S1(=O)(=O)NC(O)(C(=O)c2ccccc12)C(=O)OC.O
• Title of publication: Methyl 3-hydroxy-4-oxo-3,4-dihydro-2<i>H</i>-1,2-benzothiazine-3-carboxylate 1,1-dioxide monohydrate
• Authors of publication: Arshad, Muhammad Nadeem; Tahir, M. Nawaz; Khan, Islam Ullah; Shafiq, Muhammad; Siddiqui, Waseeq Ahmad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2045
• a: 7.7504 ± 0.0005 Å
• b: 14.5638 ± 0.0009 Å
• c: 21.0615 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2377.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes