Information card for entry 2221655

Structure parameters

• Chemical name: 6-Bromo-1-methyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Formula: C9 H8 Br N O3 S
• Calculated formula: C9 H8 Br N O3 S
• SMILES: Brc1ccc2N(S(=O)(=O)CC(=O)c2c1)C
• Title of publication: 6-Bromo-1-methyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Authors of publication: Shafiq, Muhammad; Tahir, M. Nawaz; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Asghar, Muhammad Nadeem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1182
• a: 5.4577 ± 0.0003 Å
• b: 12.64 ± 0.0008 Å
• c: 15.1258 ± 0.001 Å
• α: 90°
• β: 96.204 ± 0.002°
• γ: 90°
• Cell volume: 1037.35 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes