Information card for entry 2212840

Structure parameters

• Chemical name: N-[(3-Methyl-1-phenylsulfonyl-1H-indol-2-yl)methyl]-1,1-dioxo- 1-benzo[d]isothiazol-3(2H)-one
• Formula: C23 H18 N2 O5 S2
• Calculated formula: C23 H18 N2 O5 S2
• SMILES: S(=O)(=O)(n1c(c(c2c1cccc2)C)CN1S(=O)(=O)c2c(C1=O)cccc2)c1ccccc1
• Title of publication: <i>N</i>-[(3-Methyl-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl]-1,1-dioxo-1-benzo[<i>d</i>]isothiazol-3(2<i>H</i>)-one
• Authors of publication: K. Palani; M. N. Ponnuswamy; P. Jaisankar; P. C. Srinivasan; M. Nethaji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o2026 - o2028
• a: 8.032 ± 0.004 Å
• b: 11.146 ± 0.005 Å
• c: 12.435 ± 0.006 Å
• α: 87.321 ± 0.008°
• β: 76.633 ± 0.008°
• γ: 78.504 ± 0.008°
• Cell volume: 1061.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes