Information card for entry 2234754

Structure parameters

• Chemical name: Ethyl 3-acetyl-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4- tetrahydropyrimidine-5-carboxylate
• Formula: C17 H20 N2 O4 S
• Calculated formula: C17 H20 N2 O4 S
• SMILES: C1(=S)N(C(=O)C)C(C(=C(C)N1)C(=O)OCC)c1cccc(c1)OC
• Title of publication: Ethyl 3-acetyl-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Fathima, Nikhath; Nagarajaiah, H.; Begum, Noor Shahina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1555
• a: 11.515 ± 0.002 Å
• b: 7.3687 ± 0.0016 Å
• c: 20.049 ± 0.004 Å
• α: 90°
• β: 90.96 ± 0.004°
• γ: 90°
• Cell volume: 1700.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes