Information card for entry 7117186

Structure parameters

• Formula: C11 H9 Cl F3 N O2
• Calculated formula: C11 H9 Cl F3 N O2
• SMILES: c1(cccc(c1)C(=O)N(CC(F)(F)F)C(=O)C)Cl
• Title of publication: Copper-triggered three-component reaction of CF3CHN2, nitriles, and aldehydes: highly diastereoselective synthesis of CF3-substituted oxazolines and vicinal amino alcohols
• Authors of publication: Ai-Jie Cai; Yan Zheng; Jun-An Ma
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8946
• a: 7.764 ± 0.006 Å
• b: 22.824 ± 0.017 Å
• c: 7.398 ± 0.006 Å
• α: 90°
• β: 112.915 ± 0.009°
• γ: 90°
• Cell volume: 1207.5 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No