Crystal structure of 2-amino-1,3-dibromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium bromide monohydrate

Faizi, Md. Serajul Haque; Parashchenko, Yuliia

doi:10.1107/s2056989015018253

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References 21 publications

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“…Quinoxalines and their derivatives display various pharmacological and biological activities, such as anticancer (Carta et al, 2006), antidiabetic (Bahekar et al, 2007), antiviral (Fonseca et al, 2004), antibacterial (El-Sabbagh et al, 2009), anti-inflammatory (Wagle et al, 2008) and antiprotozoal (Hui et al, 2006). The present work is a part of an ongoing structural study of quinoxaline derivatives (Faizi & Parashchenko 2015;Faizi et al, , 2018.…”

Section: Chemical Contextmentioning

confidence: 91%

Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1H,4H)-dione monohydrate

Zouitini¹,

Faizi²,

Ouzidan³

et al. 2020

Acta Cryst E

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The asymmetric unit of the title compound, C11H12N2O2·H2O, contains a molecule of 1,4,6-trimethyl-1,4-dihydroquinoxaline-2,3-dione and a solvent water molecule. Four atoms of the benzene ring are disordered over two sets of sites in a 0.706 (7):0.294 (7) ratio while the N-bound methyl groups are rotationally disordered with occupancy ratios of 0.78 (4):0.22 (4) and 0.76 (5):0.24 (5). In the crystal, molecules are linked by O—H...O and C—H...O hydrogen bonds into layers lying parallel to (10\overline{1}). The Hirshfeld surface analysis indicates that the most important contributions to the packing arrangement are due to H...H (51.3%) and O...H/H...O (28.6%) interactions. The molecular structure calculated by density functional theory is compared with the experimentally determined molecular structure, and the HOMO–LUMO energy gap has been calculated.

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