Information card for entry 2224491

Structure parameters

• Common name: dihydropyrimidine
• Chemical name: 5-Acetyl-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Formula: C13 H13 Cl N2 O S
• Calculated formula: C13 H13 Cl N2 O S
• SMILES: Clc1c(C2NC(=S)NC(=C2C(=O)C)C)cccc1
• Title of publication: 5-Acetyl-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Authors of publication: Anuradha, N.; Thiruvalluvar, A.; Pandiarajan, K.; Chitra, S.; Butcher, R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3068
• a: 7.2346 ± 0.0012 Å
• b: 22.585 ± 0.003 Å
• c: 8.0941 ± 0.0015 Å
• α: 90°
• β: 106.177 ± 0.017°
• γ: 90°
• Cell volume: 1270.2 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes