Information card for entry 1559112

Structure parameters

• Formula: C24 H25 F3 N2 O3
• Calculated formula: C24 H25 F3 N2 O3
• SMILES: O=C(OCC)/C=C(\N[C@]1(c2ccccc2N(C)C1=O)[C@@H](CC)c1ccccc1)C(F)(F)F
• Title of publication: Catalytic Asymmetric Synthesis of Quaternary Trifluoromethyl α- to ϵ-Amino Acid Derivatives via Umpolung Allylation/2-aza-Cope Rearrangement
• Authors of publication: Sun, Xi-Shang; Wang, Xing-Heng; Tao, Hai-Yan; Wei, Liang; Wang, Chun-Jiang
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 12.227 ± 0.005 Å
• b: 15.501 ± 0.005 Å
• c: 12.834 ± 0.004 Å
• α: 90°
• β: 100.74 ± 0.02°
• γ: 90°
• Cell volume: 2389.8 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0851
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No