Information card for entry 2236711

Structure parameters

• Common name: Dihydropyrimidin-2(1H)-thione
• Chemical name: 1-[4-(4-Isopropylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4- tetrahydropyrimidin-5-yl]ethanone
• Formula: C16 H20 N2 O S
• Calculated formula: C16 H20 N2 O S
• SMILES: S=C1NC(=C(C(N1)c1ccc(C(C)C)cc1)C(=O)C)C
• Title of publication: 1-[4-(4-Isopropylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone
• Authors of publication: Anuradha, N.; Thiruvalluvar, A.; Chitra, S.; Devanathan, D.; Falola, Oluwaseun O.; Butcher, R.J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2641
• a: 26.8413 ± 0.0005 Å
• b: 9.5657 ± 0.0002 Å
• c: 12.0764 ± 0.0002 Å
• α: 90°
• β: 90.37 ± 0.002°
• γ: 90°
• Cell volume: 3100.62 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes