Information card for entry 7248426

Structure parameters

• Formula: C30 H23 F N4 O2
• Calculated formula: C30 H23 F N4 O2
• SMILES: n1c(nc(c(c1C)C(=O)Nc1ccccc1)c1cccc(n1)c1c(cccc1c1ccccc1)F)OC
• Title of publication: LED-induced Ru-photoredox Pd-catalyzed C–H arylation of (6-phenylpyridin-2-yl)pyrimidines and heteroaryl counterparts
• Authors of publication: Antoniou, Ioakeim M.; Ioannou, Natalia; Panagiotou, Nikos; Georgiades, Savvas N.
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 12179 - 12191
• a: 29.7627 ± 0.0004 Å
• b: 9.05888 ± 0.00012 Å
• c: 18.3792 ± 0.0002 Å
• α: 90°
• β: 92.1028 ± 0.0012°
• γ: 90°
• Cell volume: 4952 ± 0.11 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No