Information card for entry 7126002

Structure parameters

• Formula: C18 H18 F3 N O2
• Calculated formula: C18 H18 F3 N O2
• SMILES: FC(F)(F)[C@](N)([C@H](c1ccc2c(cccc2)c1)C=C)C(=O)OCC
• Title of publication: Asymmetric synthesis of quaternary α-trifluoromethyl α-amino acids by Ir-catalyzed allylation followed by kinetic resolution.
• Authors of publication: Sun, Xi-Shang; Ou-Yang, Qiu; Xu, Shi-Ming; Wang, Xing-Heng; Tao, Hai-Yan; Chung, Lung Wa; Wang, Chun-Jiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 22
• Pages of publication: 3333 - 3336
• a: 11.25978 ± 0.00006 Å
• b: 5.81649 ± 0.00004 Å
• c: 12.31963 ± 0.00006 Å
• α: 90°
• β: 94.0216 ± 0.0005°
• γ: 90°
• Cell volume: 804.855 ± 0.008 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0248
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No