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Crystal structure and Hirshfeld surface analysis of 3-eth-oxy-1-ethyl-6-nitro-quinoxalin-2(1H)-one.

ABSTRACT: The asymmetric unit of the title compound, C₁₂H₁₃N₃O₄, consists of two mol-ecules differing to a small degree in their conformations. In the crystal, layers of mol-ecules are connected by weak C-H⋯O hydrogen bonds and slipped π-stacking inter-actions. These layers lie parallel to (10) and are stacked along the normal to that plane. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing arise from H⋯H (43.5%) and H⋯O/O⋯H (30.8%) contacts. The density functional theory (DFT) optimized structure of the title compound at the B3LYP/ 6-311 G(d,p) level agrees well with the experimentally determined mol-ecular structure in the solid state.

SUBMITTER: Yousra S

PROVIDER: S-EPMC10561198 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 3-eth-oxy-1-ethyl-6-nitro-quinoxalin-2(1H)-one.

Yousra Seqqat S El Ghayati Lhoussaine L Hökelek Tuncer T Ouazzani Chahdi Fouad F Mague Joel T JT Kandri Rodi Youssef Y Sebbar Nada Kheira NK

Acta crystallographica. Section E, Crystallographic communications 20230908 Pt 10

The asymmetric unit of the title compound, C12H13N3O4, consists of two mol-ecules differing to a small degree in their conformations. In the crystal, layers of mol-ecules are connected by weak C-H⋯O hydrogen bonds and slipped π-stacking inter-actions. These layers lie parallel to (10) and are stacked along the normal to that plane. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing arise from H⋯H (43.5%) ...[more]

PMID: 37817954

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