Information card for entry 2234626

Structure parameters

• Chemical name: 2,3-Dihydro-1λ^6^,2-benzothiazine-1,1,4-trione
• Formula: C8 H7 N O3 S
• Calculated formula: C8 H7 N O3 S
• SMILES: S1(=O)(=O)NCC(=O)c2c1cccc2
• Title of publication: 2,3-Dihydro-1λ^6^,2-benzothiazine-1,1,4-trione
• 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: 5
• Pages of publication: o1306
• a: 8.495 ± 0.0004 Å
• b: 13.756 ± 0.0005 Å
• c: 7.6677 ± 0.0003 Å
• α: 90°
• β: 113.214 ± 0.001°
• γ: 90°
• Cell volume: 823.48 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0435
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes