Information card for entry 7212098

Structure parameters

• Common name: 6-Methyl-2-thioxo-4-p-tolyl-1,2,3,4-tetrahydro-pyrimidine-5- carboxylic acid ethy
• Chemical name: 6-Methyl-2-thioxo-4-p-tolyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
• Formula: C15 H18 N2 O2 S
• Calculated formula: C15 H18 N2 O2 S
• SMILES: S=C1NC(C(=C(N1)C)C(=O)OCC)c1ccc(cc1)C
• 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: 7.355 ± 0.0009 Å
• b: 9.4652 ± 0.0012 Å
• c: 12.2073 ± 0.0016 Å
• α: 74.218 ± 0.002°
• β: 88.672 ± 0.002°
• γ: 69.844 ± 0.002°
• Cell volume: 765.37 ± 0.17 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: 0.0497
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No