Information card for entry 2211195

Structure parameters

• Chemical name: (3-Phenylsulfanyl-1-phenylsulfonyl-1H-indol-2yl)methyl benzoate
• Formula: C28 H21 N O4 S2
• Calculated formula: C28 H21 N O4 S2
• SMILES: S(=O)(=O)(n1c(c(Sc2ccccc2)c2ccccc12)COC(=O)c1ccccc1)c1ccccc1
• Title of publication: (3-Phenylsulfanyl-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl benzoate
• Authors of publication: G. Senthil Kumar; K. Chinnakali; R. Balamurugan; A. K. Mohanakrishnan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5092 - o5094
• a: 13.0297 ± 0.0002 Å
• b: 10.0767 ± 0.0002 Å
• c: 17.7557 ± 0.0002 Å
• α: 90°
• β: 97.009 ± 0.001°
• γ: 90°
• Cell volume: 2313.84 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0438
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes