Information card for entry 7155903

Structure parameters

• Common name: 1,3-di-tert-butyl-5-(1-(4-chlorophenyl)-3-oxo-3-(p-tolyl)propyl)pyrimidine-2,4,6(1H,3H,5H)-trione
• Chemical name: 1,3-di-tert-butyl-5-(1-(4-chlorophenyl)-3-oxo-3-(p-tolyl)propyl)pyrimidine-2,4,6(1H,3H,5H)-trione
• Formula: C28 H33 Cl N2 O4
• Calculated formula: C28 H33 Cl N2 O4
• SMILES: Clc1ccc([C@@H](CC(=O)c2ccc(C)cc2)C2C(=O)N(C(=O)N(C2=O)C(C)(C)C)C(C)(C)C)cc1
• Title of publication: Enantioselective Organocatalytic Michael Additions of N,N'-Dialkylbarbituric Acids to Enones
• Authors of publication: Liu, Ying; Zhang, Yongna; Duan, Hui-Xin; Wanyan, Dong-Yan; Wang, You-Qing
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.66 ± 0.004 Å
• b: 9.536 ± 0.004 Å
• c: 13.873 ± 0.005 Å
• α: 90°
• β: 107.324 ± 0.007°
• γ: 90°
• Cell volume: 1346.3 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No