Information card for entry 4124404

Structure parameters

• Formula: C22 H23 N O2 S
• Calculated formula: C22 H23 N O2 S
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)c1ccccc1)C)c1cc2ccccc2cc1
• Title of publication: Enantioselective Synthesis of Carbo- and Heterocycles through a CuH-Catalyzed Hydroalkylation Approach.
• Authors of publication: Wang, Yi-Ming; Bruno, Nicholas C.; Placeres, Ángel L; Zhu, Shaolin; Buchwald, Stephen L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 33
• Pages of publication: 10524 - 10527
• a: 7.4509 ± 0.0004 Å
• b: 13.8684 ± 0.0007 Å
• c: 18.1247 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1872.86 ± 0.17 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: 0.0291
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No