Synthesis, crystal structure at 219?K and Hirshfeld surface analyses of 1,4,6-tri-methyl-quinoxaline-2,3(1H,4H)-dione monohydrate.

ABSTRACT: The asymmetric unit of the title compound, C11H12N2O2·H2O, contains a mol-ecule of 1,4,6-trimethyl-1,4-di-hydro-quinoxaline-2,3-dione and a solvent water mol-ecule. 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, mol-ecules are linked by O-H?O and C-H?O hydrogen bonds into layers lying parallel to (10). 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%) inter-actions. The mol-ecular structure calculated by density functional theory is compared with the experimentally determined mol-ecular structure, and the HOMO-LUMO energy gap has been calculated.

SUBMITTER: Zouitini A 

PROVIDER: S-EPMC7405578 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature