Information card for entry 7062805

Structure parameters

• Formula: C17 H13 F2 N3 O2
• Calculated formula: C17 H13 F2 N3 O2
• SMILES: FCc1nc2ccccc2n(c1=O)CC(=O)Nc1ccc(F)cc1
• Title of publication: Photoredox-catalyzed direct C–H monofluoromethylation of heteroarenes
• Authors of publication: Ramkumar, Nagarajan; Plantus, Ketrina; Ozola, Melita; Mishnev, Anatoly; Nikolajeva, Vizma; Senkovs, Maris; Ošeka, Maksim; Veliks, Janis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 44
• Pages of publication: 20642 - 20652
• a: 16.6303 ± 0.0005 Å
• b: 4.662 ± 0.0002 Å
• c: 18.9217 ± 0.0006 Å
• α: 90°
• β: 102.227 ± 0.003°
• γ: 90°
• Cell volume: 1433.73 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0734
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No