Information card for entry 2236710

Structure parameters

• Common name: Dihydropyrimidin-2(1H)-thione
• Chemical name: 1-[4-(4-Fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin- 5-yl]ethanone
• Formula: C13 H13 F N2 O S
• Calculated formula: C13 H13 F N2 O S
• SMILES: S=C1NC(=C(C(N1)c1ccc(F)cc1)C(=O)C)C
• Title of publication: 1-[4-(4-Fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone
• Authors of publication: Anuradha, N.; Thiruvalluvar, A.; Chitra, S.; Devanathan, D.; Butcher, R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2625
• a: 7.1775 ± 0.0011 Å
• b: 8.1099 ± 0.0013 Å
• c: 12.49 ± 0.002 Å
• α: 103.529 ± 0.015°
• β: 91.933 ± 0.014°
• γ: 106.971 ± 0.014°
• Cell volume: 672 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2198
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes