Information card for entry 2224488

Structure parameters

• Common name: dihydropyrimidine
• Chemical name: 5-Acetyl-4-(4-methoxyphenyl)-6-methyl-3,4-dihydropyrimidine-2(1<i>H</i>)-thione
• Formula: C14 H16 N2 O2 S
• Calculated formula: C14 H16 N2 O2 S
• SMILES: S=C1NC(=C(C(N1)c1ccc(OC)cc1)C(=O)C)C
• Title of publication: 5-Acetyl-4-(4-methoxyphenyl)-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: o3036
• a: 12.0415 ± 0.0002 Å
• b: 6.2219 ± 0.0001 Å
• c: 18.0192 ± 0.0003 Å
• α: 90°
• β: 100.901 ± 0.001°
• γ: 90°
• Cell volume: 1325.66 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes