Information card for entry 2240354

Structure parameters

• Chemical name: Ethyl 6-methyl-2-sulfanylidene-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C12 H14 N2 O2 S2
• Calculated formula: C12 H14 N2 O2 S2
• SMILES: c1ccc(C2C(=C(C)NC(=S)N2)C(=O)OCC)s1
• Title of publication: Crystal structure of ethyl 6-methyl-2-sulfanylidene-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Suresh, M.; Padusha, M. Syed Ali; Novina, J. Josephine; Vasuki, G.; Viswanathan, Vijayan; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o81 - o82
• a: 7.3069 ± 0.0001 Å
• b: 8.3267 ± 0.0001 Å
• c: 11.2461 ± 0.0001 Å
• α: 90.109 ± 0.001°
• β: 95.156 ± 0.001°
• γ: 101.276 ± 0.001°
• Cell volume: 668.183 ± 0.014 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes