Information card for entry 4130201

Structure parameters

• Formula: C19 H18 Br N O
• Calculated formula: C19 H18 Br N O
• SMILES: Brc1cc2[C@H]3C(=O)CC[C@@H](N(Cc4ccccc4)c2cc1)C3
• Title of publication: Palladium/l-Proline-Catalyzed Enantioselective α-Arylative Desymmetrization of Cyclohexanones.
• Authors of publication: Liu, Ren-Rong; Li, Bao-Le; Lu, Jun; Shen, Chong; Gao, Jian-Rong; Jia, Yi-Xia
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 16
• Pages of publication: 5198 - 5201
• a: 8.8403 ± 0.0007 Å
• b: 9.8113 ± 0.0007 Å
• c: 18.8722 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1636.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No