Information card for entry 4036923

Structure parameters

• Formula: C10 H11 F3 N2 O
• Calculated formula: C10 H11 F3 N2 O
• SMILES: FC(F)(F)Cc1c(nc2n1cccc2)C.O
• Title of publication: Regioselective 2,2,2-Trifluoroethylation of Imidazopyridines by Visible Light Photoredox Catalysis.
• Authors of publication: Zhu, Mei; Han, Xin; Fu, Weijun; Wang, Zhiqiang; Ji, Baoming; Hao, Xin-Qi; Song, Mao-Ping; Xu, Chen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 16
• Pages of publication: 7282 - 7287
• a: 8.9513 ± 0.001 Å
• b: 4.8424 ± 0.0006 Å
• c: 25.886 ± 0.003 Å
• α: 90°
• β: 102.982 ± 0.01°
• γ: 90°
• Cell volume: 1093.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0776
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No