Information card for entry 2218088

Structure parameters

• Chemical name: 2-<i>n</i>-Butyl-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Formula: C11 H13 N O3 S
• Calculated formula: C11 H13 N O3 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCCC
• Title of publication: 2-<i>n</i>-Butyl-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Authors of publication: Yu, Guan-Ping; Xu, Zhong-Jie; Xu, Liang-Zhong; Aisa, Haji Akber
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o805
• a: 7.313 ± 0.0015 Å
• b: 7.7219 ± 0.0015 Å
• c: 11.416 ± 0.002 Å
• α: 102.76 ± 0.03°
• β: 94.23 ± 0.03°
• γ: 109.75 ± 0.03°
• Cell volume: 584 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes