Crystal structure, Hirshfeld surfaces, topology, energy frameworks and dielectric studies of 1-(2-chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one

The title compound 1-(2-chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one (1) have been synthesized, crystallized and characterized using FT-IR, H-1 NMR, C-13 NMR, LCMS and confirmed by single crystal X-ray diffraction method. In addition, the intermolecular interactions in the crystal structure are analyzed using Hirshfeld surfaces computational method. The (1) crystallizes in a monoclinic crystal system (space group P2(1)/c) with cell parameters a= 17.0132(9) angstrom, b = 8.6521(4) angstrom, c = 8.2815(7) angstrom, beta=95.512(6)degrees and Z=4. Intermolecular hydrogen bonds/interactions of the type C center dot center dot center dot H center dot center dot center dot O, C-H center dot center dot center dot S, C-H center dot center dot center dot Cg and C-Cl center dot center dot center dot Cg stabilize the crystal structure. The intermolecular interactions responsible for crystal packing are analyzed using Hirshfeld surfaces computational method, 2D finger print plots, electrostatic potential surfaces, toplogy surfaces [curvedness (C) and shape index (S), enrichment ratio (E) and 3D energy frameworks]. In addition the dielectric studies were performed for the title molecule. The crystal structure database (CSD) analysis was carried out for structural conformation and crystal packing confirmation. Overall structural studies confirmed that the intermolecular interactions of the type S center dot center dot center dot S chalocogen bonds are involved in crystal packing in addition to the C11-H11 center dot center dot center dot O1, C10-HIM center dot center dot center dot O1, two C10-H10 center dot center dot center dot S1, C4-H1 center dot center dot center dot Cg1 and C1-C11 center dot center dot center dot Cg1 interactions.