Information card for entry 1546679

Structure parameters

• Chemical name: 5-Acetyl-4-(2,5-dimethoxyphenyl)-6-methyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one
• Formula: C18 H20 N2 O4
• Calculated formula: C18 H20 N2 O4
• SMILES: CC(=O)C1=C(C)N(C(=O)NC1c1cc(ccc1OC)OC)CC#C
• Title of publication: 5-Acetyl-4-(2,5-dimethoxyphenyl)-6-methyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one
• Authors of publication: Kaoukabi, Hanane; Taourirte, Moha; El Azhari, Mohamed; Lazrek, Hassan B.; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: x170816
• a: 8.5948 ± 0.0015 Å
• b: 10.1942 ± 0.0016 Å
• c: 10.2572 ± 0.0017 Å
• α: 74.93 ± 0.007°
• β: 75.306 ± 0.007°
• γ: 89.866 ± 0.007°
• Cell volume: 837.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes