Article Dans Une Revue Acta crystallographica Section E : Crystallographic communications [2015-...] Année : 2020

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

Résumé

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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hal-03119312 , version 1 (07-06-2023)

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Ayman Zouitini, Md. Serajul Haque Faizi, Younes Ouzidan, Fouad Ouazzani Chahdi, Jérôme Marrot, et al.. Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-trimethylquinoxaline-2,3(1 H ,4 H )-dione monohydrate. Acta crystallographica Section E : Crystallographic communications [2015-..], 2020, 76 (8), pp.1296-1301. ⟨10.1107/S2056989020009573⟩. ⟨hal-03119312⟩
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