Information card for entry 7159387

Structure parameters

• Formula: C16 H10 F3 N3 O
• Calculated formula: C16 H10 F3 N3 O
• SMILES: O=c1n(c(ccc1)c1cc(cnc1)C(F)(F)F)c1ncccc1
• Title of publication: Rh^III-promoted directed C-H N-heteroarylation of 2-pyridones.
• Authors of publication: Chi, Rong; Wu, Jia-Xue; Li, Da-Cheng; Dou, Jian-Min; Wang, Huai-Wei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 25
• Pages of publication: 5288 - 5296
• a: 14.5478 ± 0.0012 Å
• b: 9.6153 ± 0.0008 Å
• c: 10.2086 ± 0.0009 Å
• α: 90°
• β: 101.992 ± 0.004°
• γ: 90°
• Cell volume: 1396.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.1186
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No