Information card for entry 2205240

Structure parameters

• Chemical name: 2-(1-Benzoyl-1-phenylethyl)-3-phenylsulfanyl-1-phenylsulfonyl-1H-indole
• Formula: C35 H27 N O3 S2
• Calculated formula: C35 H27 N O3 S2
• SMILES: n1(c(c(c2ccccc12)Sc1ccccc1)CC(c1ccccc1)C(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• Title of publication: 2-(1-Benzoyl-1-phenylethyl)-3-phenylsulfanyl-1-phenylsulfonyl-1<i>H</i>-indole
• Authors of publication: Malathy Sony, S. M.; Palani, K.; Charles, P.; Ponnuswamy, M. N.; Sureshbabu, N.; Srinivasan, P. C.; Nethaji, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o578 - o580
• a: 10.0183 ± 0.0008 Å
• b: 12.1239 ± 0.001 Å
• c: 13.4174 ± 0.0011 Å
• α: 91.415 ± 0.002°
• β: 101.451 ± 0.002°
• γ: 112.473 ± 0.001°
• Cell volume: 1466.8 ± 0.2 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: 0.0851
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes