Information card for entry 4125317

Structure parameters

• Formula: C15 H15 F3 N2 O3
• Calculated formula: C15 H15 F3 N2 O3
• SMILES: FC(F)(F)[C@@](/N=C/c1ccc(N(=O)=O)cc1)([C@H]1CC(=O)CC1)C
• Title of publication: Catalytic Asymmetric Synthesis of Chiral γ-Amino Ketones via Umpolung Reactions of Imines
• Authors of publication: Hu, Lin; Wu, Yongwei; Li, Zhe; Deng, Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• a: 8.1179 ± 0.0001 Å
• b: 11.3464 ± 0.0002 Å
• c: 32.427 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2986.82 ± 0.07 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: 0.0266
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for all reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0103
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No