Information card for entry 2221715

Structure parameters

• Chemical name: 2-(3-Methylbut-2-en-1-yl)-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Formula: C12 H13 N O3 S
• Calculated formula: C12 H13 N O3 S
• SMILES: S1(=O)(=O)N(C(=O)c2ccccc12)CC=C(C)C
• Title of publication: 2-(3-Methylbut-2-en-1-yl)-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Authors of publication: Arshad, Muhammad Nadeem; Tahir, M. Nawaz; Khan, Islam Ullah; Bilal, Muhammad Humayun; Mubashar-ur-Rehman, Hafiz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o986
• a: 9.412 ± 0.0005 Å
• b: 19.4108 ± 0.0011 Å
• c: 6.5261 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1192.28 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes