Information card for entry 2221930

Structure parameters

• Chemical name: 2-(Prop-2-enyl)-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Formula: C10 H9 N O3 S
• Calculated formula: C10 H9 N O3 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC=C
• Title of publication: 2-(Prop-2-enyl)-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Authors of publication: Arshad, Muhammad Nadeem; Mubashar-ur-Rehman, Hafiz; Zia-ur-Rehman, Muhammad; Khan, Islam Ullah; Shafiq, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1236
• a: 7.2169 ± 0.0008 Å
• b: 7.8347 ± 0.0007 Å
• c: 10.3849 ± 0.0012 Å
• α: 105.53 ± 0.003°
• β: 91.586 ± 0.003°
• γ: 112.047 ± 0.003°
• Cell volume: 518.95 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes