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Crystal structure and DFT study of benzyl 1-benzyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate.

Younos BouzianMd Serajul Haque FaiziJoel T MagueBouchaib El OtmaniNecmi DegeKhalid KarrouchiEl Mokhtar Essassi
Published in: Acta crystallographica. Section E, Crystallographic communications (2019)
In the title quinoline derivative, C24H19NO3, the two benzyl rings are inclined to the quinoline ring mean plane by 74.09 (8) and 89.43 (7)°, and to each other by 63.97 (10)°. The carboxyl-ate group is twisted from the quinoline ring mean plane by 32.2 (2)°. There is a short intra-molecular C-H⋯O contact forming an S(6) ring motif. In the crystal, mol-ecules are linked by bifurcated C-H,H⋯O hydrogen bonds, forming layers parallel to the ac plane. The layers are linked by C-H⋯π inter-actions, forming a supra-molecular three-dimensional structure.
Keyphrases
  • molecular docking
  • crystal structure
  • molecular dynamics simulations
  • escherichia coli
  • biofilm formation
  • water soluble