Information card for entry 2311316

Structure parameters

• Chemical name: 4-(2-Fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C13 H13 F N2 O2 S
• Calculated formula: C13 H13 F N2 O2 S
• SMILES: S=C1NC(=C(C(=O)OC)C(N1)c1ccccc1F)C
• Title of publication: Crystal structure of methyl 4-(2-fluoro-phenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetra-hydro-pyrimidine-5-carb-oxy-late.
• Authors of publication: Krishnamurthy, M. S.; Begum, Noor Shahina
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 11
• Pages of publication: o838 - 9
• a: 13.3298 ± 0.0015 Å
• b: 7.1509 ± 0.0008 Å
• c: 14.5703 ± 0.0017 Å
• α: 90°
• β: 109.854 ± 0.004°
• γ: 90°
• Cell volume: 1306.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1331
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No