Information card for entry 7117185

Structure parameters

• Formula: C11 H9 F3 N2 O3
• Calculated formula: C11 H9 F3 N2 O3
• SMILES: FC(F)(F)[C@@H]1N=C(O[C@H]1c1ccc(N(=O)=O)cc1)C.FC(F)(F)[C@H]1N=C(O[C@@H]1c1ccc(N(=O)=O)cc1)C
• 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: 5.736 ± 0.003 Å
• b: 7.686 ± 0.005 Å
• c: 15.026 ± 0.009 Å
• α: 102.598 ± 0.013°
• β: 92.769 ± 0.013°
• γ: 110.155 ± 0.013°
• Cell volume: 601.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1215
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2771
• Weighted residual factors for all reflections included in the refinement: 0.3071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No