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Crystal structure and Hirshfeld surface analysis of ethyl (3 E )-5-(4-chloro-phen-yl)-3-{[(4-chloro-phen-yl)formamido]-imino}-7-methyl-2 H ,3 H ,5 H -[1,3]thia-zolo[3,2- a ]pyrimidine-6-carboxyl-ate.

Shaaban K MohamedJoel T MagueMehmet AkkurtAbdallah M AlfayomySahar M Abou SeriShaban A A Abdel-RaheemMokhtar A Abd Ul-Malik
Published in: Acta crystallographica. Section E, Crystallographic communications (2022)
In the title mol-ecule, C 23 H 20 Cl 2 N 4 O 3 S, the thia-zole ring is planar while the pyrimidine unit fused to it adopts a screw-boat conformation. In the crystal, thick sheets parallel to the bc plane are formed by N-H⋯N, C-H⋯N and C-H⋯O hydrogen bonds together with π-π inter-actions between the formamido carbonyl groups and the thia-zole rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (30.9%), Cl⋯H/H⋯Cl (20.7%), C⋯H/H⋯C (16.8%) and O⋯H/H⋯O (11.4%) inter-actions.
Keyphrases
  • crystal structure
  • molecular dynamics simulations
  • visible light