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

ABSTRACT: 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.

SUBMITTER: Bouzian Y 

PROVIDER: S-EPMC6658954 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

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

Bouzian Younos Y   Karrouchi Khalid K   Anouar El Hassane EH   Bouhfid Rachid R   Arshad Suhana S   Essassi El Mokhtar EM  

Acta crystallographica. Section E, Crystallographic communications 20190531 Pt 6

In the title quinoline derivative, C<sub>14</sub>H<sub>14</sub>ClNO<sub>3</sub>, there is an intra-molecular C-H⋯O hydrogen bond forming an <i>S</i>(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 <i>  ...[more]

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