Information card for entry 4129853

Structure parameters

• Formula: C10 H8 F4 N2 O
• Calculated formula: C10 H8 F4 N2 O
• SMILES: F[C@@H](C(=O)N1CCc2c1nccc2)C(F)(F)F
• 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: 4.9505 ± 0.00011 Å
• b: 9.1116 ± 0.0002 Å
• c: 22.1601 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 999.58 ± 0.04 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.064
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No