Crystal structure and Hirshfeld surface analysis of 3-ethoxy-1-ethyl-6-nitroquinoxalin-2(1H)-one
| Autor: | Seqqat Yousra, Lhoussaine El Ghayati, Tuncer Hökelek, Fouad Ouazzani Chahdi, Joel T. Mague, Youssef Kandri Rodi, Nada Kheira Sebbar |
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| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 79, Iss 10, Pp 895-898 (2023) |
| Druh dokumentu: | article |
| ISSN: | 2056-9890 20569890 |
| DOI: | 10.1107/S2056989023007624 |
| Popis: | The asymmetric unit of the title compound, C12H13N3O4, 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\overline{1}) 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. |
| Databáze: | Directory of Open Access Journals |
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