Information card for entry 4104111

Structure parameters

• Formula: C19 H23 Br N2 O2 S
• Calculated formula: C19 H23 Br N2 O2 S
• SMILES: Brc1ccc(S(=O)(=O)N[C@H]([C@H](N2CCCC2)C)c2ccccc2)cc1
• Title of publication: Highly Enantioselective and Diastereoselective Synthesis of Chiral Amino Alcohols by Ruthenium-Catalyzed Asymmetric Hydrogenation of α-Amino Aliphatic Ketones
• Authors of publication: Jian-Hua Xie; Sheng Liu; Wei-Ling Kong; Wen-Ju Bai; Xiao-Chen Wang; Li-Xin Wang; Qi-Lin Zhou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4222 - 4223
• a: 9.232 ± 0.003 Å
• b: 9.528 ± 0.003 Å
• c: 11.026 ± 0.004 Å
• α: 90°
• β: 93.783 ± 0.005°
• γ: 90°
• Cell volume: 967.8 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No