Information card for entry 2225859

Structure parameters

• Chemical name: <i>N</i>-(3-Chlorophenyl)-1,2-benzisothiazol-3-amine 1,1-dioxide
• Formula: C13 H9 Cl N2 O2 S
• Calculated formula: C13 H9 Cl N2 O2 S
• SMILES: c12ccccc1C(=NS2(=O)=O)Nc1cc(ccc1)Cl
• Title of publication: <i>N</i>-(3-Chlorophenyl)-1,2-benzisothiazol-3-amine 1,1-dioxide
• Authors of publication: Shah, Tariq Saeed; Siddiqui, Waseeq Ahmad; Tahir, M. Nawaz; Hussain, Ghulam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1220
• a: 7.2223 ± 0.001 Å
• b: 7.9138 ± 0.0012 Å
• c: 11.2175 ± 0.0017 Å
• α: 96.178 ± 0.006°
• β: 98.84 ± 0.005°
• γ: 97.574 ± 0.005°
• Cell volume: 622.63 ± 0.16 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: 0.1585
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes