Information card for entry 7156087

Structure parameters

• Formula: C16 H10 Cl F N2 O
• Calculated formula: C16 H10 Cl F N2 O
• SMILES: c1cc(ccc1C(=O)Nc1ccc(c2c1nccc2)F)Cl
• Title of publication: C5-Regioselective C-H fluorination of 8-aminoquinoline amides and sulfonamides with Selectfluor under metal-free conditions.
• Authors of publication: Zhang, Yingchao; Wen, Chunxia; Li, Jizhen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 1912 - 1920
• a: 7.6576 ± 0.0013 Å
• b: 10.1949 ± 0.0014 Å
• c: 10.3237 ± 0.0015 Å
• α: 115.042 ± 0.004°
• β: 92.445 ± 0.005°
• γ: 108.132 ± 0.004°
• Cell volume: 679.55 ± 0.18 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: 0.0645
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No