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Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-di-hydro-quinoline-4-carboxyl-ate.

ABSTRACT: The title mol-ecule, C₂₀H₁₅NO₃, adopts a Z-shaped conformation with the carboxyl group nearly coplanar with the di-hydro-quinoline unit. In the crystal, corrugated layers are formed by C-H⋯O hydrogen bonds and are stacked by C-H⋯π(ring) inter-actions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (43.3%), H⋯C/C⋯H (26.6%) and H⋯O/O⋯H (16.3%) inter-actions. The optimized structure calculated using density functional theory at the B3LYP/ 6-311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO-LUMO energy gap is 4.0319 eV.

SUBMITTER: Bouzian Y

PROVIDER: S-EPMC8340981 | biostudies-literature |

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.

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