Information card for entry 4512456

Structure parameters

• Formula: C22 H19 F4 N O4
• Calculated formula: C22 H19 F4 N O4
• SMILES: Fc1c(F)c2C(=O)N([C@H](CC(=O)c3ccc(OC)cc3)C(C)(C)C)C(=O)c2c(F)c1F
• Title of publication: Synthetic and Mechanistic Study of the Catalytic Enantioselective Preparation of Primary β-Amino Ketones from Enones and a Fluorinated Gabriel Reagent
• Authors of publication: Avidan-Shlomovich, Shlomit; Ghosh, Harisadhan; Szpilman, Alex M.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 336
• a: 12.878 ± 0.017 Å
• b: 15.68 ± 0.02 Å
• c: 19.97 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4032 ± 10 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0238
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No