Information card for entry 1559110

Structure parameters

• Formula: C14 H13 F3 N2 O3
• Calculated formula: C14 H13 F3 N2 O3
• SMILES: FC(F)(F)C(/N=C\1c2c(N(C1=O)C)cccc2)C(=O)OCC
• 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: 7.3618 ± 0.0001 Å
• b: 14.3967 ± 0.0004 Å
• c: 14.8046 ± 0.0003 Å
• α: 64.933 ± 0.002°
• β: 83.768 ± 0.002°
• γ: 83.692 ± 0.002°
• Cell volume: 1409.33 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No