Information card for entry 2222862

Structure parameters

• Chemical name: Ethyl 4-(4-cyanophenyl)-6-methyl-2-thioxo-1,2,3,4- tetrahydropyrimidine-5-carboxylate
• Formula: C15 H15 N3 O2 S
• Calculated formula: C15 H15 N3 O2 S
• SMILES: CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(cc1)C#N
• Title of publication: Ethyl 4-(4-cyanophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Wu, De-Hong; Zhang, You-Hong; Li, Zhu-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1733
• a: 9.2938 ± 0.0019 Å
• b: 13.277 ± 0.003 Å
• c: 14.512 ± 0.003 Å
• α: 101.247 ± 0.017°
• β: 108.442 ± 0.013°
• γ: 107.89 ± 0.03°
• Cell volume: 1529.6 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes