Information card for entry 2311218

Structure parameters

• Chemical name: Methyl 4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• Formula: C13 H14 N2 O3 S
• Calculated formula: C13 H14 N2 O3 S
• SMILES: CC1=C(C(=O)OC)C(c2ccc(cc2)O)NC(=S)N1
• Title of publication: Methyl 4-(4-hy-droxy-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.
• Authors of publication: Fathima, Nikhath; Nagarajaiah, H.; Begum, Noor Shahina
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 3
• Pages of publication: o306
• a: 7.3016 ± 0.0012 Å
• b: 7.6855 ± 0.0013 Å
• c: 11.4706 ± 0.0019 Å
• α: 88.337 ± 0.003°
• β: 84.87 ± 0.003°
• γ: 89.937 ± 0.003°
• Cell volume: 640.84 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0972
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.2238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No