Information card for entry 4104110

Structure parameters

• Formula: C13 H18 Br N O
• Calculated formula: C13 H18 Br N O
• SMILES: Brc1ccc([C@@H](N2CCCC2)[C@@H](O)C)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: 9.1637 ± 0.0012 Å
• b: 7.3171 ± 0.0008 Å
• c: 10.012 ± 0.0014 Å
• α: 90°
• β: 99.744 ± 0.01°
• γ: 90°
• Cell volume: 661.64 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No