Information card for entry 2239210

Structure parameters

• Common name: weixch01
• Chemical name: Bis{(<i>R</i>)-<i>N</i>-[(<i>R</i>)-2-benzyloxy-1-(4-<i>tert</i>-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide} monohydrate
• Formula: C23 H34 N O2.5 S
• Calculated formula: C23 H34 N O2.5 S
• SMILES: O.[C@@H](COCc1ccccc1)(NS(=O)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: Bis{(<i>R</i>)-<i>N</i>-[(<i>R</i>)-2-benzyloxy-1-(4-<i>tert</i>-butylphenyl)ethyl]-2-methylpropane-2-sulfinamide} monohydrate
• Authors of publication: Humes, Charlotte L.; Banker, Tyler J.; Dorn, Stephanie C. M.; Shanahan, James P.; Brennessel, William W.; Weix, Daniel J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o405 - o406
• a: 21.5717 ± 0.0017 Å
• b: 6.1097 ± 0.0005 Å
• c: 17.0838 ± 0.0014 Å
• α: 90°
• β: 93.222 ± 0.0017°
• γ: 90°
• Cell volume: 2248 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes