Information card for entry 7105642

Structure parameters

• Formula: C20 H18 F3 N O2
• Calculated formula: C20 H18 F3 N O2
• SMILES: N1[C@](C(=O)OC[C@@H]1c1ccccc1)([C@@H](C=C)c1ccccc1)C(F)(F)F
• Title of publication: Highly diastereoselective synthesis of quaternary α-trifluoromethyl α-amino acids from chiral imines of trifluoropyruvate.
• Authors of publication: Min, Qiao-Qiao; He, Chun-Yang; Zhou, Haibing; Zhang, Xingang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 42
• Pages of publication: 8029 - 8031
• a: 7.8902 ± 0.001 Å
• b: 12.4068 ± 0.0016 Å
• c: 9.949 ± 0.0012 Å
• α: 90°
• β: 113.018 ± 0.002°
• γ: 90°
• Cell volume: 896.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No