Information card for entry 7159243

Structure parameters

• Chemical name: ethyl 4-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
• Formula: C20 H17 F N2 O4
• Calculated formula: C20 H17 F N2 O4
• 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: 7.0037 ± 0.0005 Å
• b: 8.0678 ± 0.0004 Å
• c: 16.6349 ± 0.001 Å
• α: 96.374 ± 0.005°
• β: 91.813 ± 0.006°
• γ: 107.232 ± 0.006°
• Cell volume: 890.14 ± 0.1 ų
• Cell temperature: 100 ± 0.17 K
• Ambient diffraction temperature: 100 ± 0.17 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: 0.0628
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No