Information card for entry 2204280

Structure parameters

• Chemical name: N-[(1S,2S,3R)-3-(tert-Butyldiphenylsiloxy)-2-bromo-1-phenyl-4- (phenylsulfinyl)butyl]benzenesulfonamide
• Formula: C39 H42 Br N O4 S2 Si
• Calculated formula: C39 H42 Br N O4 S2 Si
• SMILES: Br[C@H]([C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)[C@H](CS(c1ccccc1)=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.Br[C@@H]([C@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)[C@@H](CS(c1ccccc1)=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• Title of publication: <i>N</i>-[(1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-Bromo-3-(<i>tert</i>-butyldiphenylsiloxy)-1-phenyl-4-(phenylsulfinyl)butyl]benzenesulfonamide
• Authors of publication: K. Ravikumar; G. Y. S. K. Swamy; Sadagopan Raghavan; Ch. Naveen Kumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1880 - o1882
• a: 20.0567 ± 0.0011 Å
• b: 8.2412 ± 0.0005 Å
• c: 23.8154 Å
• α: 90°
• β: 91.263 ± 0.001°
• γ: 90°
• Cell volume: 3935.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1146
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes