Information card for entry 1548787

Structure parameters

• Chemical name: 5-Acetyl-6-methyl-4-phenyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one
• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• SMILES: CC(=O)C1=C(C)N(C(=O)NC1c1ccccc1)CC#C
• Title of publication: 5-Acetyl-6-methyl-4-phenyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1<i>H</i>)-one
• Authors of publication: Kaoukabi, Hanane; Taourirte, Moha; Lazrek, Hassan B.; El Azhari, Mohamed; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 12
• Pages of publication: x171802
• a: 22.656 ± 0.002 Å
• b: 12.2607 ± 0.0012 Å
• c: 10.2189 ± 0.001 Å
• α: 90°
• β: 100.363 ± 0.004°
• γ: 90°
• Cell volume: 2792.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes