Information card for entry 2220691

Structure parameters

• Chemical name: 6-Bromo-1-ethyl-1<i>H</i>-2,1-benzothiazin-4(3<i>H</i>)-one 2,2-dioxide
• Formula: C10 H10 Br N O3 S
• Calculated formula: C10 H10 Br N O3 S
• SMILES: Brc1ccc2N(S(=O)(=O)CC(=O)c2c1)CC
• Title of publication: 6-Bromo-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; Arshad, Muhammad Nadeem; Safdar, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o393
• a: 7.7164 ± 0.0002 Å
• b: 7.9729 ± 0.0003 Å
• c: 10.4579 ± 0.0003 Å
• α: 86.767 ± 0.002°
• β: 75.773 ± 0.001°
• γ: 66.912 ± 0.002°
• Cell volume: 573.13 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes