3-Acetyl-1-(2,3-dimethyl-phen-yl)thio-urea

Area of Science:

• Crystallography
• Organic Chemistry
• Chemical Physics

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Crystal structure analysis provides fundamental insights into molecular conformation, intermolecular interactions, and solid-state behavior.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title compound, C(11)H(14)N(2)OS.
• To characterize the molecular conformation, including bond orientations and dihedral angles.
• To investigate the nature of intermolecular interactions and their role in crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure of the compound.
• Conformational analysis was performed by examining bond orientations (anti) and dihedral angles.
• Analysis of hydrogen bonding and crystal packing motifs, such as inversion dimers and network formation, was conducted.

Main Results:

• The crystal structure of C(11)H(14)N(2)OS was determined, revealing anti conformations for N-H, C=S, and C=O bonds.
• A significant dihedral angle of 81.33° was observed between the benzene ring and the side chain.
• Bifurcated intra- and inter-molecular hydrogen bonding involving the NH group and amide O atom was identified.
• Inversion dimers linked into chains via R(2)(2)(12) and R(2)(2)(8) networks were observed in the crystal lattice.

Conclusions:

• The crystal structure of C(11)H(14)N(2)OS is characterized by specific anti conformations and a notable dihedral angle.
• Intra- and inter-molecular hydrogen bonding, along with the formation of inversion dimers and extended networks, are key features of the solid-state structure.
• These structural findings contribute to the understanding of structure-property relationships in related organic compounds.