Information card for entry 2200883

Structure parameters

• Chemical name: (1R,2S)-3-Methyl-2-(p-methylphenylsulfonylamino)-1-phenylbutan-1-ol
• Formula: C18 H23 N O3 S
• Calculated formula: C18 H23 N O3 S
• SMILES: S(=O)(=O)(N[C@H]([C@H](O)c1ccccc1)C(C)C)c1ccc(cc1)C
• Title of publication: (1<i>R</i>,2<i>S</i>)-3-Methyl-2-(<i>p</i>-methylphenylsulfonylamino)-1-phenylbutan-1-ol
• Authors of publication: Li, Xingshu; Jia, Xian; Zhou, Zhongyuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o232 - o234
• a: 5.7407 ± 0.0006 Å
• b: 13.0939 ± 0.0014 Å
• c: 22.846 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1717.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No