Information card for entry 1553500

Structure parameters

• Formula: C17 H10 Cl F3 N2 O
• Calculated formula: C17 H10 Cl F3 N2 O
• SMILES: c1cc(ccc1C(=O)Nc1ccc(c2cccnc12)C(F)(F)F)Cl
• Title of publication: Copper-catalyzed 8-amido chelation-induced regioselective C‒H fluoroalkylation of quinolines
• Authors of publication: Jin, Li-Kun; Lu, Guo-Ping; Cai, Chun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1309
• a: 8.165 ± 0.002 Å
• b: 9.432 ± 0.002 Å
• c: 10.126 ± 0.003 Å
• α: 85.485 ± 0.007°
• β: 83.241 ± 0.008°
• γ: 73.145 ± 0.007°
• Cell volume: 740.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No