Information card for entry 4131172

Structure parameters

• Formula: C12 H11 F3 N2 O
• Calculated formula: C12 H11 F3 N2 O
• SMILES: FC(F)(F)C[C@H](C#N)c1ccc(NC(=O)C)cc1
• Title of publication: Enantioselective Copper-Catalyzed Intermolecular Cyanotrifluoromethylation of Alkenes via Radical Process.
• Authors of publication: Wang, Fei; Wang, Dinghai; Wan, Xiaolong; Wu, Lianqian; Chen, Pinhong; Liu, Guosheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 48
• Pages of publication: 15547 - 15550
• a: 7.0768 ± 0.0006 Å
• b: 8.741 ± 0.0006 Å
• c: 19.9486 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1233.99 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No