Information card for entry 7159244

Structure parameters

• Chemical name: ethyl 2-phenyl-4-(phenyl(pyridin-2-yl)amino)-6-(p-tolyl)pyrimidine-5-carboxylate
• Formula: C31 H26 N4 O2
• Calculated formula: C31 H26 N4 O2
• SMILES: O(C(=O)c1c(nc(nc1N(c1ccccc1)c1ncccc1)c1ccccc1)c1ccc(cc1)C)CC
• Title of publication: Metal carbonyl mediated rearrangement of 5-(2-oxoalkyl)-1,2,4-oxadiazoles: synthesis of fully substituted pyrimidines.
• Authors of publication: Galenko, Ekaterina E.; Zanakhov, Timur O.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 14
• Pages of publication: 2990 - 3001
• a: 16.0365 ± 0.0003 Å
• b: 7.7481 ± 0.0001 Å
• c: 20.9647 ± 0.0004 Å
• α: 90°
• β: 107.459 ± 0.002°
• γ: 90°
• Cell volume: 2484.91 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No