Information card for entry 2228235

Structure parameters

• Chemical name: 3,3,6-Tribromo-1-methyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Formula: C9 H6 Br3 N O3 S
• Calculated formula: C9 H6 Br3 N O3 S
• SMILES: Brc1ccc2N(S(=O)(=O)C(Br)(Br)C(=O)c2c1)C
• Title of publication: 3,3,6-Tribromo-1-methyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Authors of publication: Shafiq, Muhammad; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Mustafa, Ghulam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3109
• a: 14.922 ± 0.001 Å
• b: 12.131 ± 0.0008 Å
• c: 7.0811 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1281.81 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes