3-Acetyl-1-(3-chloro-phen-yl)thio-urea

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding molecular arrangements is crucial for designing new materials.
• Thio-urea derivatives exhibit diverse biological and chemical properties.
• Crystal structure analysis provides fundamental insights into intermolecular forces.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(9)H(9)ClN(2)OS.
• To investigate the intermolecular interactions governing the solid-state arrangement.
• To characterize the hydrogen bonding and other non-covalent interactions present.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles.
• Identification and characterization of hydrogen bonds (N-H⋯O, N-H⋯S) and C-H⋯S interactions.

Main Results:

• The crystal structure of C(9)H(9)ClN(2)OS was determined.
• A dihedral angle of 62.68° was observed between the 3-chloro-phenyl and acetyl-thio-urea fragments.
• Intramolecular N-H⋯O hydrogen bonds formed an S(6) ring.
• Molecules self-assembled into dimers via N-H⋯S hydrogen bonds (R(2)(2)(8) motif).
• Dimers further assembled into chains along the [010] direction through C-H⋯S interactions (R(2)(2)(12) motif).

Conclusions:

• The crystal packing is dictated by a combination of intramolecular and intermolecular hydrogen bonds, as well as C-H⋯S interactions.
• The observed hydrogen bonding motifs (S(6), R(2)(2)(8), R(2)(2)(12)) provide a framework for understanding crystal growth and material properties.
• This structural characterization contributes to the understanding of thio-urea derivatives in the solid state.