Information card for entry 2227588

Structure parameters

• Common name: Dihydropyrimidin-2(1H)-thione
• Chemical name: 1-(6-Methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)ethanone
• Formula: C13 H14 N2 O S
• Calculated formula: C13 H14 N2 O S
• SMILES: S=C1NC(=C(C(N1)c1ccccc1)C(=O)C)C
• Title of publication: 1-(6-Methyl-4-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)ethanone
• Authors of publication: Anuradha, N.; Thiruvalluvar, A.; Chitra, S.; Pandiarajan, K.; Butcher, R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2280
• a: 7.8849 ± 0.001 Å
• b: 7.2054 ± 0.0005 Å
• c: 21.555 ± 0.003 Å
• α: 90°
• β: 94.401 ± 0.012°
• γ: 90°
• Cell volume: 1221 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0871
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes