Information card for entry 2216039

Structure parameters

• Chemical name: (S)-1,1-Dimethyl-N-[(S)-1-phenyl-3-(phenylsulfonyl)but-3-enyl]ethane-2- sulfinamide
• Formula: C20 H25 N O3 S2
• Calculated formula: C20 H25 N O3 S2
• SMILES: c1(ccccc1)S(=O)(=O)C(=C)C[C@@H](c1ccccc1)NS(=O)C(C)(C)C
• Title of publication: (<i>S</i>)-1,1-Dimethyl-<i>N</i>-[(<i>S</i>)-1-phenyl-3-(phenylsulfonyl)but-3-enyl]ethane-2-sulfinamide
• Authors of publication: Dan Zhan; Zuo-An Xiao; Hua-Jun Liu; Xiao-Peng Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4221 - o4221
• a: 10.6163 ± 0.0013 Å
• b: 10.9054 ± 0.0013 Å
• c: 17.542 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2030.9 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes