Information card for entry 4133215

Structure parameters

• Formula: C56.91 H52.86 Br Cl N6.95 O2.55
• Calculated formula: C56.906 H52.859 Br Cl N6.953 O2.547
• Title of publication: Origin of and a Solution for Uneven Efficiency by Cinchona Alkaloid-Derived, Pseudoenantiomeric Catalysts for Asymmetric Reactions.
• Authors of publication: Hu, Bin; Bezpalko, Mark W.; Fei, Chao; Dickie, Diane A.; Foxman, Bruce M.; Deng, Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13913 - 13920
• a: 35.1304 ± 0.001 Å
• b: 11.2909 ± 0.0003 Å
• c: 12.404 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4920.1 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections: 0.216
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No