Information card for entry 1552104

Structure parameters

• Chemical name: Ethyl 4-(4-chloro-3-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C14 H14 Cl F N2 O2 S
• Calculated formula: C14 H14 Cl F N2 O2 S
• SMILES: S=C1NC(c2cc(F)c(Cl)cc2)C(=C(N1)C)C(=O)OCC
• Title of publication: Ethyl 4-(4-chloro-3-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Authors of publication: Shraddha, K. N.; Devika, S.; Begum, Noor Shahina
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 7
• Pages of publication: x190960
• a: 7.2599 ± 0.0005 Å
• b: 9.4979 ± 0.0007 Å
• c: 11.9596 ± 0.0008 Å
• α: 106.149 ± 0.002°
• β: 90.236 ± 0.002°
• γ: 108.939 ± 0.002°
• Cell volume: 745.18 ± 0.09 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.158
• 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