Information card for entry 7248425

Structure parameters

• Formula: C32 H28 Cl2 N4 O3
• Calculated formula: C32 H28 Cl2 N4 O3
• SMILES: n1c(nc(c(c1C)C(=O)Nc1ccccc1)c1nc(ccc1)c1c(cccc1c1ccccc1)OC)OC.C(Cl)Cl
• 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: 14.20645 ± 0.00012 Å
• b: 9.47536 ± 0.00007 Å
• c: 21.65599 ± 0.00018 Å
• α: 90°
• β: 91.4501 ± 0.0007°
• γ: 90°
• Cell volume: 2914.21 ± 0.04 ų
• Cell temperature: 180 ± 0.16 K
• Ambient diffraction temperature: 180 ± 0.16 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No