BIOMAT Database Logo BIOMAT Database Logo

Crystal structure and Hirshfeld surface analysis of 3-eth-oxy-1-ethyl-6-nitro-quinoxalin-2(1H)-one. 2023

Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
Laboratory of Applied Organic Chemistry, Faculty of Science and Technology, Sidi Mohammed Ben Abdullah University, Route d'Immouzzer, BP 2202, Fez, Morocco.

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.

UI MeSH Term Description Entries

Related Publications

Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
Crystal structure and Hirshfeld surface analysis of 3-phenyl-1-{3-[(3-phenyl-quinoxalin-2-yl)-oxy]prop-yl}-1,2-di-hydro-quinoxalin-2-one.
March 2024, Acta crystallographica. Section E, Crystallographic communications,
Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-di-hydro-quinoxalin-2-one.
January 2021, Acta crystallographica. Section E, Crystallographic communications,
Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-eth-oxy-quinoline-4-carboxyl-ate.
June 2019, Acta crystallographica. Section E, Crystallographic communications,
Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
Crystal structure and Hirshfeld surface analysis of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)meth-yl]-3-methyl-quinoxalin-2(1H)-one.
December 2018, Acta crystallographica. Section E, Crystallographic communications,
Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
Crystal structure and Hirshfeld surface analysis of 4-allyl-2-meth-oxy-6-nitro-phenol.
March 2020, Acta crystallographica. Section E, Crystallographic communications,
Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
Crystal structure, Hirshfeld surface analysis and DFT studies of 5-bromo-1-{2-[2-(2-chloro-eth-oxy)eth-oxy]eth-yl}indoline-2,3-dione.
September 2019, Acta crystallographica. Section E, Crystallographic communications,
Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
Crystal structure and Hirshfeld surface analysis of 2-(2-oxo-3-phenyl-1,2,3,8a-tetra-hydro-quinoxalin-1-yl)ethyl acetate.
June 2021, Acta crystallographica. Section E, Crystallographic communications,
Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
1-Ethyl-3-methyl-quinoxalin-2(1H)-one.
October 2008, Acta crystallographica. Section E, Structure reports online,
Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
Crystal structure, Hirshfeld surface analysis and density functional theory study of 1-nonyl-3-phenyl-quinoxalin-2-one.
October 2021, Acta crystallographica. Section E, Crystallographic communications,
Seqqat Yousra, and Lhoussaine El Ghayati, and Tuncer Hökelek, and Fouad Ouazzani Chahdi, and Joel T Mague, and Youssef Kandri Rodi, and Nada Kheira Sebbar
N-(6-Meth-oxy-pyridin-2-yl)-1-(pyridin-2-ylmeth-yl)-1H-pyrazole-3-carboxamide: crystal structure and Hirshfeld surface analysis.
September 2018, Acta crystallographica. Section E, Crystallographic communications,
Copied contents to your clipboard!