Information card for entry 2215535

Structure parameters

• Chemical name: Methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo- 1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C14 H16 N2 O4 S
• Calculated formula: C14 H16 N2 O4 S
• SMILES: S=C1NC(=C(C(N1)c1ccc(O)c(OC)c1)C(=O)OC)C
• Title of publication: Methyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Shang, Zhen-Hua; Ha, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4173 - o4173
• a: 7.267 ± 0.003 Å
• b: 8.863 ± 0.003 Å
• c: 12.002 ± 0.005 Å
• α: 103.234 ± 0.007°
• β: 90.318 ± 0.007°
• γ: 106.71 ± 0.006°
• Cell volume: 718.6 ± 0.5 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: 0.0743
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes