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

ABSTRACT: 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?? inter-actions, forming a supra-molecular three-dimensional structure.

SUBMITTER: Bouzian Y

PROVIDER: S-EPMC6659339 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature

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

Bouzian Younos Y Faizi Md Serajul Haque MSH Mague Joel T JT Otmani Bouchaib El BE Dege Necmi N Karrouchi Khalid K Essassi El Mokhtar EM

Acta crystallographica. Section E, Crystallographic communications 20190611 Pt 7

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. Th ...[more]

PMID: 31392008

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