Information card for entry 2208017

Structure parameters

• Chemical name: 2-(4-Chlorobenzyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
• Formula: C14 H10 Cl N O3 S
• Calculated formula: C14 H10 Cl N O3 S
• SMILES: Clc1ccc(cc1)CN1C(=O)c2c(S1(=O)=O)cccc2
• Title of publication: 2-(4-Chlorobenzyl)-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Authors of publication: Zhi-Qiang Hu; Guo-Dong Si; Kai Zhou; Guan-Ping Yu; Liang-Zhong Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o427 - o428
• a: 7.2657 ± 0.0015 Å
• b: 7.4743 ± 0.0015 Å
• c: 13.317 ± 0.003 Å
• α: 97.5 ± 0.03°
• β: 102.82 ± 0.03°
• γ: 111.25 ± 0.03°
• Cell volume: 639.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No