Information card for entry 2311252

Structure parameters

• Chemical name: Ethyl 5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-2<i>H</i>,3<i>H</i>,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: S1/C(=C\c2ccc(F)cc2)C(=O)N2C1=NC(=C(C2c1cc(F)ccc1)C(=O)OCC)C
• Title of publication: Crystal structure of ethyl 5-(3-fluoro-phen-yl)-2-[(4-fluoro-phen-yl)methyl-idene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.
• Authors of publication: Krishnamurthy, M. S.; 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 11
• Pages of publication: o1187 - 8
• a: 9.4358 ± 0.0005 Å
• b: 10.7862 ± 0.0006 Å
• c: 20.2246 ± 0.0011 Å
• α: 90°
• β: 92.159 ± 0.001°
• γ: 90°
• Cell volume: 2056.93 ± 0.19 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: 0.0474
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No