Information card for entry 1567102

Structure parameters

• Chemical name: '5-phenyl-2-(pyridin-2-yl)-4-(p-tolyl)oxazole'
• Formula: C21 H16 N2 O
• Calculated formula: C21 H16 N2 O
• SMILES: o1c(nc(c2ccc(cc2)C)c1c1ccccc1)c1ncccc1
• Title of publication: An umpolung strategy for intermolecular [2 + 2 + 1] cycloaddition of aryl aldehydes and nitriles: a facile access to 2,4,5-trisubstituted oxazoles.
• Authors of publication: Basavaiah, Deevi; Golime, Gangadhararao; Banoth, Shivalal; Todeti, Saidulu
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 27
• Pages of publication: 8080 - 8087
• a: 7.4535 ± 0.0011 Å
• b: 11.5915 ± 0.0016 Å
• c: 18.893 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1632.3 ± 0.4 ų
• Cell temperature: 198 ± 140 K
• Ambient diffraction temperature: 198 ± 140 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No