Information card for entry 2233836

Structure parameters

• Chemical name: 4-Hydroxy-2-methyl-1,1-dioxo-2<i>H</i>-1λ^6^,2- benzothiazine-3-carboxylic acid hemihydrate
• Formula: C10 H10 N O5.5 S
• Calculated formula: C10 H10 N O5.5 S
• SMILES: S1(=O)(=O)N(C(=C(O)c2ccccc12)C(=O)O)C.O
• Title of publication: 4-Hydroxy-2-methyl-1,1-dioxo-2<i>H</i>-1λ^6^,2- benzothiazine-3-carboxylic acid hemihydrate
• Authors of publication: Aman, Farhana; Siddiqui, Waseeq Ahmad; Ashraf, Adnan; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o621 - o622
• a: 7.1837 ± 0.0002 Å
• b: 8.5847 ± 0.0003 Å
• c: 17.9814 ± 0.0004 Å
• α: 87.605 ± 0.001°
• β: 89.713 ± 0.002°
• γ: 87.174 ± 0.001°
• Cell volume: 1106.59 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes