Information card for entry 2218727

Structure parameters

• Chemical name: 3,3-Dibromo-1-ethyl-1H-2,1-benzothiazin-4(3H)-one 2,2-dioxide
• Formula: C10 H9 Br2 N O3 S
• Calculated formula: C10 H9 Br2 N O3 S
• SMILES: BrC1(Br)S(=O)(=O)N(c2ccccc2C1=O)CC
• Title of publication: 3,3-Dibromo-1-ethyl-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; Ahmad, Saeed; Siddiqui, Waseeq Ahmad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1270
• a: 7.7979 ± 0.0005 Å
• b: 11.9645 ± 0.0007 Å
• c: 13.1231 ± 0.0008 Å
• α: 90°
• β: 95.374 ± 0.003°
• γ: 90°
• Cell volume: 1218.98 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes