Information card for entry 2216625

Structure parameters

• Chemical name: 2-Methyl-2H-1,2-benzothiazin-4(3H)-one 1,1-dioxide
• Formula: C9 H9 N O3 S
• Calculated formula: C9 H9 N O3 S
• SMILES: S1(=O)(=O)N(CC(=O)c2c1cccc2)C
• Title of publication: 2-Methyl-2<i>H</i>-1,2-benzothiazin-4(3<i>H</i>)-one 1,1-dioxide
• Authors of publication: Siddiqui, Waseeq Ahmad; Ahmad, Saeed; Siddiqui, Hamid Latif; Tariq, Muhammad Ilyas; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4585 - o4585
• a: 6.778 ± 0.005 Å
• b: 8.634 ± 0.006 Å
• c: 15.704 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 919 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes