Information card for entry 2221605

Structure parameters

• Common name: 2-[(2<i>E</i>)-3-Phenylprop-2-en-1-yl]-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Chemical name: 2-[(<i>E</i>)-3-Phenylprop-2-enyl]-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Formula: C16 H13 N O3 S
• Calculated formula: C16 H13 N O3 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)C/C=C/c1ccccc1
• Title of publication: 2-[(<i>E</i>)-3-Phenylprop-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; Shafique, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1011
• a: 6.9375 ± 0.0005 Å
• b: 7.1579 ± 0.0004 Å
• c: 29.673 ± 0.002 Å
• α: 90°
• β: 96.16 ± 0.004°
• γ: 90°
• Cell volume: 1464.99 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes