Abstract
The title compound 1-(2-chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one (
) have been synthesized, crystallized and characterized using FT-IR,
H NMR,
C 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 (
) crystallizes in a monoclinic crystal system (space group
2
) with cell parameters
= 17.0132(9) Å,
= 8.6521(4) Å,
= 8.2815(7) Å,
= 95.512(6) ° and
= 4. Intermolecular hydrogen bonds/interactions of the type C · · · H · · · O, C–H · · · S, C–H · · · Cg and C–Cl · · · 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 (
) and shape index (
), enrichment ratio (
) 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 · · · S chalocogen bonds are involved in crystal packing in addition to the C11–H11 · · · O1, C10–H10B · · · O1, two C10–H10 · · · S1, C4–H11 · · · Cg1 and C1–Cl1 · · · Cg1 interactions.