Information card for entry 2223974

Structure parameters

• Chemical name: (^S^<i>S</i>,2<i>S</i>,3<i>R</i>)-2-(2-Methylpropane-2-sulfinamido)- 3-phenylbutyronitrile
• Formula: C14 H20 N2 O S
• Calculated formula: C14 H20 N2 O S
• SMILES: [C@H]([C@H](C)c1ccccc1)(C#N)NS(C(C)(C)C)=O
• Title of publication: (^S^<i>S</i>,2<i>S</i>,3<i>R</i>)-2-(2-Methylpropane-2-sulfinamido)-3-phenylbutyronitrile
• Authors of publication: Harms, Klaus; Marsch, Michael; Oberthür, Markus; Schüler, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2741
• a: 8.7892 ± 0.0003 Å
• b: 8.7967 ± 0.0004 Å
• c: 18.5217 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1432.02 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes