Information card for entry 7212100

Structure parameters

• Common name: 4-(2,3,4-trimethoxy-phenyl)-6-methyl-2-thioxo-1,2,3,4- tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
• Chemical name: 4-(2,3,4-trimethoxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5- carboxylic acid ethyl ester
• Formula: C17 H22 N2 O5 S
• Calculated formula: C17 H22 N2 O5 S
• SMILES: S=C1NC(c2c(OC)c(OC)c(OC)cc2)C(=C(N1)C)C(=O)OCC
• Title of publication: Effect of substitution on molecular conformation and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates
• Authors of publication: Nayak, Susanta K.; Venugopala, K. N.; Chopra, Deepak; Vasu,; Row, T. N. Guru
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1205
• a: 8.0235 ± 0.0003 Å
• b: 10.6374 ± 0.0005 Å
• c: 11.8171 ± 0.0004 Å
• α: 84.489 ± 0.003°
• β: 74.115 ± 0.003°
• γ: 69.045 ± 0.004°
• Cell volume: 905.9 ± 0.07 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No