Information card for entry 4133213

Structure parameters

• Formula: C20 H19 F3 N4 O3
• Calculated formula: C20 H19 F3 N4 O3
• SMILES: FC(F)(F)[C@@](/N=C/c1ccc(N(=O)=O)cc1)(CC)[C@H](C)CC(=O)n1cccc1C#N
• 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: 7.4084 ± 0.0002 Å
• b: 13.4101 ± 0.0005 Å
• c: 20.1483 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2001.68 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0271
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for all reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9959
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No