Information card for entry 2212910

Structure parameters

• Chemical name: Methyl 6-methyl-2-thioxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5- carboxylate
• Formula: C16 H20 N2 O5 S
• Calculated formula: C16 H20 N2 O5 S
• SMILES: COC(=O)C1=C(C)NC(=S)NC1c1cc(OC)c(c(c1)OC)OC
• Title of publication: Methyl 6-methyl-2-thioxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Li, Wei; Long, Qiao-Yun; Liu, Hong-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1745 - o1746
• a: 23.589 ± 0.004 Å
• b: 7.261 ± 0.0008 Å
• c: 20.233 ± 0.003 Å
• α: 90°
• β: 98.522 ± 0.005°
• γ: 90°
• Cell volume: 3427.2 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes