Information card for entry 4129856

Structure parameters

• Formula: C10 H8 F4 N2 O
• Calculated formula: C10 H8 F4 N2 O
• SMILES: FC(F)(F)C(F)C(=O)N1c2ncccc2CC1
• 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: 26.8498 ± 0.0013 Å
• b: 4.9574 ± 0.0002 Å
• c: 17.6053 ± 0.0009 Å
• α: 90°
• β: 121.882 ± 0.009°
• γ: 90°
• Cell volume: 1989.8 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No