Information card for entry 7062804

Structure parameters

• Formula: C9 H7 F N2 O
• Calculated formula: C9 H7 F N2 O
• SMILES: FCc1nc2c([nH]c1=O)cccc2
• 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: 4.2581 ± 0.0001 Å
• b: 8.4237 ± 0.0002 Å
• c: 10.9697 ± 0.0003 Å
• α: 94.118 ± 0.002°
• β: 98.142 ± 0.002°
• γ: 94.746 ± 0.002°
• Cell volume: 386.776 ± 0.017 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No