Information card for entry 2239665

Structure parameters

• Chemical name: 6-[(2-Methylphenyl)sulfanyl]-5-propylpyrimidine-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(c1ccccc1C)C1NC(=O)NC(=O)C=1CCC
• Title of publication: 6-[(2-Methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Haress, Nadia G.; 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: 7
• Pages of publication: o768 - o769
• a: 10.3434 ± 0.0008 Å
• b: 5.3355 ± 0.0003 Å
• c: 24.4948 ± 0.0018 Å
• α: 90°
• β: 91.171 ± 0.003°
• γ: 90°
• Cell volume: 1351.52 ± 0.16 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: 0.1009
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes