Information card for entry 2206134

Structure parameters

• Chemical name: 2-(2,5-Dimethylbenzyl)-3-phenylsulfanyl-1-phenylsulfonyl-1H-indole
• Formula: C29 H25 N O2 S2
• Calculated formula: C29 H25 N O2 S2
• SMILES: S(=O)(=O)(n1c(c(Sc2ccccc2)c2c1cccc2)Cc1cc(ccc1C)C)c1ccccc1
• Title of publication: 2-(2,5-Dimethylbenzyl)-3-phenylsulfanyl-1-phenylsulfonyl-1<i>H</i>-indole
• Authors of publication: G. Usha; S. Selvanayagam; D. Velmurugan; K. Ravikumar; N. Sureshbabu; P. C. Srinivasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2224 - o2226
• a: 10.8372 ± 0.0006 Å
• b: 17.2384 ± 0.001 Å
• c: 12.722 ± 0.0007 Å
• α: 90°
• β: 90.269 ± 0.001°
• γ: 90°
• Cell volume: 2376.6 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes