Butyl 2-(3-benzoyl-thio-ureido)acetate

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding molecular configurations and crystal packing is crucial in organic chemistry.
• Hydrogen bonding plays a significant role in dictating supramolecular architectures.

Purpose of the Study:

• To elucidate the crystal structure and molecular arrangement of the title compound C(14)H(18)N(2)O(3)S.
• To analyze the stereochemistry and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and intermolecular contacts (hydrogen bonds).

Main Results:

• The butyl acetate and benzoyl fragments exhibit cis-trans configurations relative to the thiono sulfur atom.
• Intermolecular N-H⋯O and C-H⋯O hydrogen bonds facilitate the formation of a 1D chain along the c-axis.
• The terminal butyl carbon atom displays positional disorder with two distinct occupancies.

Conclusions:

• The study provides detailed insights into the solid-state structure of the investigated thiono compound.
• The observed hydrogen bonding network and butyl group disorder are key features of its crystal packing.