Information card for entry 7158483

Structure parameters

• Chemical name: 5-acetyl-2-methyl-6-oxo-N,1-diphenyl-1,6-dihydropyridine-3-carboxamide
• Formula: C21 H18 N2 O3
• Calculated formula: C21 H18 N2 O3
• SMILES: c1ccccc1n1c(C)c(cc(c1=O)C(=O)C)C(=O)Nc1ccccc1
• Title of publication: Electroreductive synthesis of polyfunctionalized pyridin-2-ones from acetoacetanilides and carbon disulfide with oxygen evolution.
• Authors of publication: Xu, Lichun; Ma, Zhongxiao; Hu, Xi; Zhang, Xin; Gao, Shulin; Liang, Deqiang; Wang, Baoling; Li, Weili; Li, Yanni
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 1013 - 1018
• a: 8.1439 ± 0.001 Å
• b: 9.6588 ± 0.0008 Å
• c: 11.584 ± 0.0013 Å
• α: 92.542 ± 0.008°
• β: 98.729 ± 0.01°
• γ: 97.055 ± 0.009°
• Cell volume: 891.98 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No