Information card for entry 2229931

Structure parameters

• Chemical name: (3-Phenylsulfanyl-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl acetate
• Formula: C23 H19 N O4 S2
• Calculated formula: C23 H19 N O4 S2
• SMILES: c12ccccc1c(c(COC(=O)C)n2S(=O)(=O)c1ccccc1)Sc1ccccc1
• Title of publication: (3-Phenylsulfanyl-1-phenylsulfonyl-1<i>H</i>-indol-2-yl)methyl acetate
• Authors of publication: Rammohan, Alagappa; Govindan, E.; SubbiahPandi, A.; Sureshbabu, R.; Mohana Krishnan, A. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1240 - o1241
• a: 14.653 ± 0.0006 Å
• b: 9.4482 ± 0.0004 Å
• c: 15.2461 ± 0.0007 Å
• α: 90°
• β: 97.055 ± 0.003°
• γ: 90°
• Cell volume: 2094.76 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes