Information card for entry 2219798

Structure parameters

• Chemical name: (<i>S</i>)-<i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Benzylamino-1-(4-hydroxyphenyl)- 3-methylbutyl]-1,1-dimethylethane-2-sulfinamide
• Formula: C22 H32 N2 O2 S
• Calculated formula: C22 H32 N2 O2 S
• SMILES: S(=O)(N[C@H]([C@@H](NCc1ccccc1)C(C)C)c1ccc(O)cc1)C(C)(C)C
• Title of publication: (<i>S</i>)-<i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Benzylamino-1-(4-hydroxyphenyl)-3-methylbutyl]-1,1-dimethylethane-2-sulfinamide
• Authors of publication: Shen, Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2082
• a: 9.7503 ± 0.0009 Å
• b: 12.1068 ± 0.0011 Å
• c: 19.6292 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2317.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1003
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes