Information card for entry 1553769

Structure parameters

• Formula: C16 H11 F N2 O
• Calculated formula: C16 H11 F N2 O
• SMILES: Fc1c2c(nccc2)c(NC(=O)c2ccccc2)cc1
• Title of publication: Nickel-catalyzed selective C-5 fluorination of 8-aminoquinolines with NFSI
• Authors of publication: Ding, Junshuai; Zhang, Yingchao; Li, Jizhen
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1528
• a: 21.229 ± 0.01 Å
• b: 3.919 ± 0.0019 Å
• c: 15.628 ± 0.008 Å
• α: 90°
• β: 105.861 ± 0.011°
• γ: 90°
• Cell volume: 1250.7 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1172
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.2007
• Weighted residual factors for all reflections included in the refinement: 0.2307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No