Information card for entry 4105638

Structure parameters

• Formula: C17 H16 Br N O3
• Calculated formula: C17 H16 Br N O3
• SMILES: Brc1ccc(cc1)[C@H]1OC(=O)N([C@]1(CO)c1ccccc1)C
• Title of publication: A New Family of Cinchona-Derived Amino Phosphine Precatalysts: Application to the Highly Enantio- and Diastereoselective Silver-Catalyzed Isocyanoacetate Aldol Reaction
• Authors of publication: Filippo Sladojevich; Andrea Trabocchi; Antonio Guarna; Darren J. Dixon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1710 - 1713
• a: 10.2156 ± 0.0003 Å
• b: 6.7637 ± 0.0002 Å
• c: 11.1574 ± 0.0003 Å
• α: 90°
• β: 90.889 ± 0.0014°
• γ: 90°
• Cell volume: 770.83 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0322
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No