Information card for entry 2206169

Structure parameters

• Chemical name: 2-(3,4-Dichlorobenzoylmethyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
• Formula: C15 H9 Cl2 N O4 S
• Calculated formula: C15 H9 Cl2 N O4 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)c1cc(Cl)c(Cl)cc1
• Title of publication: 2-(3,4-Dichlorobenzoylmethyl)-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Authors of publication: Liang-Zhong Xu; Yong-Wei Huang; Guan-Ping Yu; Pu-Yong Zhang; Ya-Xun Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2123 - o2124
• a: 7.7987 ± 0.0013 Å
• b: 11.324 ± 0.002 Å
• c: 17.75 ± 0.003 Å
• α: 90°
• β: 100.625 ± 0.003°
• γ: 90°
• Cell volume: 1540.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes