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Updated: Jul 13, 2025
Syntheses, Crystallization, and Spectroscopic Characterization of 3,5-Lutidine N-Oxide Dehydrate
Published on: April 24, 2018
Crystal structure and Hirshfeld surface analysis of 3-eth-oxy-1-ethyl-6-nitro-quinoxalin-2(1H)-one
Seqqat Yousra1, Lhoussaine El Ghayati2, Tuncer Hökelek3
1Laboratory of Applied Organic Chemistry, Faculty of Science and Technology, Sidi Mohammed Ben Abdullah University, Route d'Immouzzer, BP 2202, Fez, Morocco.
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.
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