Information card for entry 4129850

Structure parameters

• Formula: C10 H9 F3 N2 O
• Calculated formula: C10 H9 F3 N2 O
• SMILES: FC(F)(F)CC(=O)N1CCc2cccnc12
• Title of publication: Direct Catalytic Asymmetric Mannich-Type Reaction of α- and β-Fluorinated Amides.
• Authors of publication: Brewitz, Lennart; Arteaga, Fernando Arteaga; Yin, Liang; Alagiri, Kaliyamoorthy; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 50
• Pages of publication: 15929 - 15939
• a: 4.69994 ± 0.00014 Å
• b: 9.6731 ± 0.0003 Å
• c: 21.1552 ± 0.0006 Å
• α: 90°
• β: 95.859 ± 0.007°
• γ: 90°
• Cell volume: 956.75 ± 0.05 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No