Information card for entry 2223560

Structure parameters

• Chemical name: Ethyl 4-(4-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• 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)c1ccc(Cl)cc1
• Title of publication: Ethyl 4-(4-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Nayak, Susanta K.; Venugopala, K. N.; Chopra, Deepak; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2518
• a: 7.342 ± 0.0003 Å
• b: 9.4895 ± 0.0004 Å
• c: 12.0425 ± 0.0005 Å
• α: 73.823 ± 0.004°
• β: 88.512 ± 0.003°
• γ: 70.264 ± 0.004°
• Cell volume: 756.31 ± 0.06 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: 0.0703
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes