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

苄基 1-苄基-2-氧代-1,2-二氢喹啉-4-羧酸酯的晶体结构和 DFT 研究

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Abstract

In the title quinoline derivative, C(24)H(19)NO(3), 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.

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