Information card for entry 2240118

Structure parameters

• Common name: wwb04
• Chemical name: (<i>R</i>~S~)-<i>N</i>-[(1<i>R</i>,2<i>S</i>)-2-Benzyloxy-1-(2,6-dimethylphenyl)propyl]-2-methylpropane-2-sulfinamide
• Formula: C22 H31 N O2 S
• Calculated formula: C22 H31 N O2 S
• SMILES: S(=O)(N[C@@H]([C@@H](OCc1ccccc1)C)c1c(cccc1C)C)C(C)(C)C
• Title of publication: Crystal structures of (<i>R</i>~S~)-<i>N</i>-[(1<i>R</i>,2<i>S</i>)-2-benzyloxy-1-(2,6-dimethylphenyl)propyl]-2-methylpropane-2-sulfinamide and (<i>R</i>~S~)-<i>N</i>-[(1<i>S</i>,2<i>R</i>)-2-benzyloxy-1-(2,4,6-trimethylphenyl)propyl]-2-methylpropane-2-sulfinamide: two related protected 1,2-amino alcohols
• Authors of publication: Carbone, Matthew R.; Centola, Garrick A.; Haas, Adam; McClelland, Kevin P.; Moskowitz, Michael D.; Verderame, Angelo M.; Olezeski, Mikael S.; Papa, Louis J.; Dorn, Stephanie C. M.; Brennessel, William W.; Weix, Daniel J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 365 - 369
• a: 9.1567 ± 0.0013 Å
• b: 10.2951 ± 0.0015 Å
• c: 22.494 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2120.5 ± 0.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0478
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes