Information card for entry 2210869

Structure parameters

• Chemical name: Ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C14 H16 N2 O2 S
• Calculated formula: C14 H16 N2 O2 S
• SMILES: S=C1NC(C(=C(N1)C)C(=O)OCC)c1ccccc1
• Title of publication: Ethyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Qin, Yong-Qi; Ren, Xiao-Yan; Liang, Tong-Ling; Jian, Fang-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5215 - o5216
• a: 7.373 ± 0.0015 Å
• b: 9.5 ± 0.0019 Å
• c: 11.059 ± 0.002 Å
• α: 69.78 ± 0.03°
• β: 89.91 ± 0.03°
• γ: 69.89 ± 0.03°
• Cell volume: 676.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes