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Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-eth-oxy-quinoline-4-carboxyl-ate.

Younos BouzianKhalid KarrouchiEl Hassane AnouarRachid BouhfidSuhana ArshadEl Mokhtar Essassi
Published in: Acta crystallographica. Section E, Crystallographic communications (2019)
In the title quinoline derivative, C14H14ClNO3, there is an intra-molecular C-H⋯O hydrogen bond forming an S(6) graph-set motif. The mol-ecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-eth-oxy-quinoline mean plane. In the crystal, offset π-π inter-actions with a centroid-to-centroid distance of 3.4731 (14) Å link inversion-related mol-ecules into columns along the c-axis direction. Hirshfeld surface analysis indicates that H⋯H contacts make the largest contribution (50.8%) to the Hirshfeld surface.
Keyphrases
  • crystal structure
  • molecular docking
  • ionic liquid
  • high resolution
  • machine learning
  • magnetic resonance
  • magnetic resonance imaging
  • liquid chromatography
  • mass spectrometry
  • contrast enhanced
  • visible light