Information card for entry 2217959

Structure parameters

• Chemical name: 2-Methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
• Formula: C8 H7 N O3 S
• Calculated formula: C8 H7 N O3 S
• SMILES: O=C1c2ccccc2S(=O)(=O)N1C
• Title of publication: 2-Methyl-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Authors of publication: Siddiqui, Waseeq Ahmad; Ahmad, Saeed; Siddiqui, Hamid Latif; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o724
• a: 7.463 ± 0.007 Å
• b: 6.761 ± 0.006 Å
• c: 8.748 ± 0.008 Å
• α: 90°
• β: 103.78 ± 0.03°
• γ: 90°
• Cell volume: 428.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes