Information card for entry 2222115

Structure parameters

• Chemical name: 6-Bromo-3,3-dichloro-1-methyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Formula: C9 H6 Br Cl2 N O3 S
• Calculated formula: C9 H6 Br Cl2 N O3 S
• SMILES: Brc1cc2c(N(S(=O)(=O)C(Cl)(Cl)C2=O)C)cc1
• Title of publication: 6-Bromo-3,3-dichloro-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; Haider, Zeeshan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1413
• a: 7.0285 ± 0.0009 Å
• b: 14.865 ± 0.002 Å
• c: 11.9739 ± 0.0018 Å
• α: 90°
• β: 92.418 ± 0.005°
• γ: 90°
• Cell volume: 1249.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.1147
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes