Ethyl 4-(3-butyrylthio-ureido)benzoate

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding molecular interactions and crystal packing is fundamental in solid-state chemistry.
• Thio-urea derivatives are known for their diverse applications and unique hydrogen bonding capabilities.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of a novel thio-amide compound.
• To analyze the role of hydrogen bonding in the molecular assembly and conformation.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, angles, and hydrogen bonding networks was performed.

Main Results:

• The compound crystallizes in the thio-amide form, featuring an intra-molecular N-H⋯O hydrogen bond within the thio-urea unit.
• The molecule comprises two planar units (benzoic acid and butyrylthio-ureido) linked by an NH group, with an inter-planar angle of 33.38°.
• Intermolecular N-H⋯O hydrogen bonds link molecules into chains along the [110] direction.

Conclusions:

• The crystal structure is stabilized by both intra-molecular and inter-molecular hydrogen bonds.
• The observed hydrogen bonding patterns dictate the overall molecular arrangement and chain formation in the solid state.