Information card for entry 4123155

Structure parameters

• Formula: C22 H24 F3 N3 O3
• Calculated formula: C22 H24 F3 N3 O3
• SMILES: FC(F)(F)[C@H](C(=O)N1c2ncccc2CC1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Catalytic Generation of α-CF3 Enolate: Direct Catalytic Asymmetric Mannich-Type Reaction of α-CF3 Amide.
• Authors of publication: Yin, Liang; Brewitz, Lennart; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141219122731002
• a: 10.1405 ± 0.00018 Å
• b: 11.5825 ± 0.0002 Å
• c: 18.6098 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2185.76 ± 0.07 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 significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No