Information card for entry 2244137

Structure parameters

• Chemical name: Ethyl (3<i>E</i>)-5-(4-chlorophenyl)-3-{[(4-chlorophenyl)formamido]imino}-7-methyl-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 H20 Cl2 N4 O3 S
• Calculated formula: C23 H20 Cl2 N4 O3 S
• SMILES: Clc1ccc(C2N3C(=NC(=C2C(=O)OCC)C)SC/C3=N\NC(=O)c2ccc(Cl)cc2)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of ethyl (3<i>E</i>)-5-(4-chlorophenyl)-3-{[(4-chlorophenyl)formamido]imino}-7-methyl-2<i>H</i>,3<i>H</i>,5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate
• Authors of publication: Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Alfayomy, Abdallah M.; Seri, Sahar M. Abou; Abdel-Raheem, Shaban A. A.; Ul-Malik, Mokhtar A. Abd
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 8
• a: 14.8117 ± 0.0018 Å
• b: 10.7086 ± 0.0013 Å
• c: 15.1887 ± 0.0019 Å
• α: 90°
• β: 112.417 ± 0.003°
• γ: 90°
• Cell volume: 2227.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes