Information card for entry 7212101

Structure parameters

• Common name: 4-(2-chloro-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro- pyrimidine-5-carboxylic acid ethyl ester
• Chemical name: 4-(2-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)c1c(Cl)cccc1
• 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: 11.534 ± 0.005 Å
• b: 12.54 ± 0.005 Å
• c: 12.618 ± 0.005 Å
• α: 81.012 ± 0.005°
• β: 64.177 ± 0.005°
• γ: 64.737 ± 0.005°
• Cell volume: 1484.7 ± 1.1 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: 0.1149
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No