Information card for entry 2311255

Structure parameters

• Chemical name: 2-(2-Fluorobenzylidene)-5-(4-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5<i>H</i>-1,3-thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
• Formula: C23 H18 F2 N2 O3 S
• Calculated formula: C23 H18 F2 N2 O3 S
• SMILES: S1C(=C\c2c(F)cccc2)/C(=O)N2C(C(=C(N=C12)C)C(=O)OCC)c1ccc(F)cc1
• Title of publication: Crystal structure of ethyl 2-(2-fluoro-benzyl-idene)-5-(4-fluoro-phen-yl)-7-methyl-3-oxo-2,3-di-hydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carb-oxy-late.
• Authors of publication: Krishnamurthy, M. S.; Begum, Noor Shahina
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 12
• Pages of publication: o1270 - 1
• a: 24.746 ± 0.005 Å
• b: 9.6879 ± 0.0017 Å
• c: 16.757 ± 0.003 Å
• α: 90°
• β: 92.022 ± 0.005°
• γ: 90°
• Cell volume: 4014.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No