Information card for entry 2240812

Structure parameters

• Chemical name: Ethyl 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C15 H18 N2 O3 S
• Calculated formula: C15 H18 N2 O3 S
• SMILES: S=C1NC(C(=C(N1)C)C(=O)OCC)c1ccccc1OC
• Title of publication: Crystal structure of ethyl 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Khodairy, Ahmed; Ahmed, Eman A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o444 - o445
• a: 7.9791 ± 0.0002 Å
• b: 8.2031 ± 0.0002 Å
• c: 11.8405 ± 0.0003 Å
• α: 81.987 ± 0.001°
• β: 87.975 ± 0.001°
• γ: 80.85 ± 0.001°
• Cell volume: 757.6 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes