Information card for entry 2215519

Structure parameters

• Chemical name: Ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo- 1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C15 H18 N2 O4 S
• Calculated formula: C15 H18 N2 O4 S
• SMILES: S=C1NC(=C(C(N1)c1cc(OC)c(O)cc1)C(=O)OCC)C
• Title of publication: Ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Shang, Zhen-Hua; Xiu, Yong; Lin, Yan-Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4172 - o4172
• a: 8.469 ± 0.002 Å
• b: 9.362 ± 0.003 Å
• c: 11.183 ± 0.003 Å
• α: 97.935 ± 0.004°
• β: 107.783 ± 0.004°
• γ: 108.777 ± 0.004°
• Cell volume: 771.4 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes