The overall mol-ecular configuration of the title compound, C12H16N6OS2·C3H7NO, is stabilized in the solid state by intra-molecular C-H⋯N, C-H⋯O, N-H⋯N and N-H⋯O inter-actions, forming S(5) ring motifs. In the crystal, mol-ecules are linked to each other and solvent di-methyl-formamide mol-ecules by N-H⋯S, N-H⋯O, C-H⋯O and C-H⋯S hydrogen bonds, forming a three dimensional network. The phenyl ring of the title compound is disordered over two sites with an occupancy ratio of 0.57 (4):0.43 (4). A Hirshfeld surface analysis was performed to qu-antify the contributions of the different inter-molecular inter-actions, indicating that the most important contributions to the crystal packing are from H⋯H (38.7%), S⋯H / H⋯S (24.0%), C⋯H / H⋯C (18.5%) and N⋯H / H⋯N (9.8%) inter-actions.
Keywords: Hirshfeld surface analysis; bisthiosemicarbazone; chlorooxirane; crystal structure; disorder; hydrogen bonds; α-chloroketone.
© Guseinov et al. 2023.