Information card for entry 1553591

Structure parameters

• Formula: C20 H13 F7 N2 O
• Calculated formula: C20 H13 F7 N2 O
• SMILES: FC(F)(F)C(F)(F)C(F)(F)c1c2ccc(nc2c(NC(=O)c2ccccc2)cc1)C
• Title of publication: Transition-metal-free direct perfluoroalkylation of quinoline amides at C5 position through radical cross-coupling under mild conditions
• Authors of publication: Xu, Jun; Qiao, Li; Ying, Beibei; Zhu, Xiaolei; Shen, Chao; Zhang, Pengfei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1116
• a: 7.858 ± 0.003 Å
• b: 26.656 ± 0.008 Å
• c: 8.984 ± 0.003 Å
• α: 90°
• β: 90.001 ± 0.001°
• γ: 90°
• Cell volume: 1881.8 ± 1.1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1144
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No