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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:...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2023
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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 |
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. |
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