Information card for entry 2239066

Structure parameters

• Chemical name: 5-Propyl-6-(<i>p</i>-tolylsulfanyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C14 H16 N2 O2 S
• Calculated formula: C14 H16 N2 O2 S
• SMILES: S(C1NC(=O)NC(=O)C=1CCC)c1ccc(cc1)C
• Title of publication: 5-Propyl-6-(<i>p</i>-tolylsulfanyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Al-Omary, Fatmah A. M.; Ghabbour, Hazem A.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o179 - o180
• a: 11.8356 ± 0.0003 Å
• b: 10.304 ± 0.0002 Å
• c: 13.3999 ± 0.0003 Å
• α: 90°
• β: 119.85 ± 0.002°
• γ: 90°
• Cell volume: 1417.37 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes