Information card for entry 1559111

Structure parameters

• Formula: C18 H18 F3 N O2
• Calculated formula: C18 H18 F3 N O2
• SMILES: FC(F)(F)[C@@](C/C=C/c1ccc2ccccc2c1)(C(=O)OCC)N
• 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: 6.2073 ± 0.0002 Å
• b: 7.638 ± 0.0001 Å
• c: 34.6279 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1641.76 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.1281
• Residual factor for significantly intense reflections: 0.1262
• Weighted residual factors for significantly intense reflections: 0.3226
• Weighted residual factors for all reflections included in the refinement: 0.3242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No