Information card for entry 7212099

Structure parameters

• Common name: 4-(3-Chloro-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro- pyrimidine-5-carboxylic
• Chemical name: 4-(3-Chloro-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
• Formula: C14 H15 Cl N2 O2 S
• Calculated formula: C14 H15 Cl N2 O2 S
• SMILES: S=C1NC(C(=C(N1)C)C(=O)OCC)c1cc(Cl)ccc1
• 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: 7.294 ± 0.003 Å
• b: 10.43 ± 0.004 Å
• c: 10.634 ± 0.004 Å
• α: 107.6 ± 0.006°
• β: 90.61 ± 0.006°
• γ: 107.82 ± 0.006°
• Cell volume: 729.4 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No