Information card for entry 4129851

Structure parameters

• Formula: C22 H23 F4 N3 O3
• Calculated formula: C22 H23 F4 N3 O3
• SMILES: FC(F)(F)[C@](F)(C(=O)N1c2ncccc2CC1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
• 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: 5.36319 ± 0.00014 Å
• b: 20.335 ± 0.0005 Å
• c: 9.7083 ± 0.0003 Å
• α: 90°
• β: 91.135 ± 0.006°
• γ: 90°
• Cell volume: 1058.58 ± 0.05 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No