Information card for entry 2221088

Structure parameters

• Common name: Dihydropyrimidine-2(1H)-thione
• Chemical name: 5-Acetyl-4-(4-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: Clc1ccc(C2NC(=S)NC(=C2C(=O)C)C)cc1
• Title of publication: 5-Acetyl-4-(4-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: 3
• Pages of publication: o564 - o565
• a: 7.2389 ± 0.0006 Å
• b: 8.2304 ± 0.0007 Å
• c: 12.9038 ± 0.0011 Å
• α: 73.366 ± 0.007°
• β: 89.373 ± 0.007°
• γ: 72.613 ± 0.007°
• Cell volume: 700.62 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes