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

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

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

Purpose of the Study:

• To elucidate the detailed crystal structure of the compound C(10)H(12)N(2)OS.
• To characterize the molecular conformation, including bond orientations and dihedral angles.
• To identify and describe hydrogen bonding patterns and crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• The crystal structure was solved and refined using standard crystallographic techniques.
• The disorder of the sulfur atom was modeled using a split-site approach.

Main Results:

• The crystal structure of C(10)H(12)N(2)OS was determined, showing specific anti and syn conformations of N-H and C=O/C=S bonds.
• An intramolecular N-H⋯O hydrogen bond forms an S(6) ring motif.
• Intermolecular N-H⋯) hydrogen bonds link molecules into chains propagating along the [001] direction.
• The sulfur atom exhibits disorder with an occupancy ratio of approximately 0.56:0.44.

Conclusions:

• The crystal structure provides a precise description of the molecular geometry and solid-state arrangement of C(10)H(12)N(2)OS.
• The identified hydrogen bonding network plays a significant role in the crystal packing and stability.
• The observed disorder in the sulfur atom highlights a structural feature that may influence the compound's properties.