(1E,2E)-2-Methyl-3-phenyl-acryl-aldehyde thio-semicarbazone

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Understanding molecular interactions is key to designing new materials.
• Crystal engineering utilizes non-covalent interactions to control solid-state structures.
• Hydrogen bonds and C-H⋯π interactions are significant in molecular assembly.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(11)H(13)N(3)S.
• To analyze the intermolecular interactions governing the solid-state packing.
• To characterize the supramolecular architecture formed by the molecules.

Main Methods:

• Single-crystal X-ray diffraction was used to determine the molecular structure.
• Analysis of hydrogen bonds (N-H⋯S) and C-H⋯π interactions was performed.
• Graph-set theory was applied to identify and describe the synthons and their assembly.

Main Results:

• The crystal structure reveals molecules forming centrosymmetric synthons with an R(2)(2)(8) graph-set motif.
• Extensive N-H⋯S hydrogen bonds link molecules into a two-dimensional network parallel to the (001) plane.
• Additional C-H⋯π interactions further stabilize the crystal packing.

Conclusions:

• The study details the supramolecular assembly of C(11)H(13)N(3)S in the solid state.
• The identified hydrogen bonding and C-H⋯π interactions dictate the formation of a 2D network.
• This structural understanding contributes to the field of crystal engineering and materials design.