Information card for entry 7120263

Structure parameters

• Formula: C11 H9 F4 N O2
• Calculated formula: C11 H9 F4 N O2
• SMILES: FC(F)(F)/C(=C/Nc1c(F)cccc1)C(=O)OC
• Title of publication: Transition-Metal-Free Synthesis of β-Trifluoromethylated Enamines with Trifluoromethanesulfinate
• Authors of publication: Jiang, Huanfeng; Huang, Wei; Yu, Yue; Yi, Songjian; Li, Jiawei; Wu, Wanqing
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.57475 ± 0.00017 Å
• b: 13.6182 ± 0.0002 Å
• c: 8.60542 ± 0.00016 Å
• α: 90°
• β: 98.882 ± 0.0017°
• γ: 90°
• Cell volume: 1108.61 ± 0.03 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No