In the title compound, C23H20N2S2, the mean planes of the phenyl rings are twisted with respect to the mean plane of the quinoxaline ring system by 73.8 (8) and 72.2 (8)°. A weak intramolecular C—H...N interactions is observed. The methyl group attached to the quinoxaline ring system is disordered over two sets of sites on the benzene ring having occupancies 0.531 (7) and 0.469 (7), respectively. One of the phenyl rings is disordered over two sets of sites having occupancies 0.649 (7) and 0.351 (10), respectively. In the crystal, π–π stacking interactions occur.
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.
The title compound, C21H18N4O2, crystallizes with one independent molecule in the asymmetric unit. The 6-methylquinoxaline-2,3(1H,4H)-dione unit is essentially planar. The dihedral angles between the mean plane of the 6-methylquinoxaline-2,3(1H,4H)-dione ring and its pendant pyridin-2-yl rings are 85.1 (3) and 73.8 (4)°. The pyridin-2-yl rings are inclined pointing away from the 6-methylquinoxaline-2,3(1H,4H)-dione ring system. In the crystal, molecules are linked by weak C—H...O interactions, forming a three-dimensional network structure.
The title quinoxaline molecule, C23H20N2O2, is not planar, the dihedral angle angle between the mean planes of the benzene rings being 72.54 (15)°. In the crystal, molecules are connected into chains extending parallel to (10\overline{1}) by weak C—H...O hydrogen bonds. Weak C—H...π interactions link the chains, forming a three-dimensional network structure. Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from H...H (48.7%), H...C/C...H (32.0%), H...O/O...H (15.4%), C...C (1.9%), H...N/N...H (1.1%) contacts.
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