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Crystal structure and Hirshfeld surface analysis of 3-eth­oxy-1-ethyl-6-nitro­quinoxalin-2(1H)-one

The asymmetric unit of the title compound, C(12)H(13)N(3)O(4), consists of two mol­ecules differing to a small degree in their conformations. In the crystal, layers of mol­ecules are connected by weak C—H⋯O hydrogen bonds and slipped π-stacking inter­actions. These layers lie parallel to (10 [Image:...

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Detalles Bibliográficos
Autores principales: Yousra, Seqqat, El Ghayati, Lhoussaine, Hökelek, Tuncer, Ouazzani Chahdi, Fouad, Mague, Joel T., Kandri Rodi, Youssef, Sebbar, Nada Kheira
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10561198/
https://www.ncbi.nlm.nih.gov/pubmed/37817954
http://dx.doi.org/10.1107/S2056989023007624
Descripción
Sumario:The asymmetric unit of the title compound, C(12)H(13)N(3)O(4), consists of two mol­ecules differing to a small degree in their conformations. In the crystal, layers of mol­ecules are connected by weak C—H⋯O hydrogen bonds and slipped π-stacking inter­actions. These layers lie parallel to (10 [Image: see text] ) 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 mol­ecular structure in the solid state.