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

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure Analysis

Background:

• Understanding the precise arrangement of atoms and functional groups in organic molecules is crucial for predicting their properties and reactivity.
• Hydrogen bonding plays a significant role in molecular self-assembly and the formation of extended crystalline networks.

Purpose of the Study:

• To elucidate the detailed molecular structure of the compound C(11)H(12)N(2)O(3)S.
• To investigate the stereochemical configurations of the methyl acetate and benzoyl groups.
• To characterize the hydrogen bonding interactions and the resulting crystal packing arrangement.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the three-dimensional structure of the compound.
• Analysis of bond lengths, bond angles, and intermolecular interactions was performed.

Main Results:

• The methyl acetate and benzoyl groups were found to adopt a cis-trans configuration relative to the thiono sulfur atom across the C-N bonds.
• An intramolecular N-H⋯O hydrogen bond was identified within the molecule.
• Intermolecular N-H⋯S and C-H⋯O hydrogen bonds were observed, leading to the formation of a two-dimensional network parallel to the (101) plane.

Conclusions:

• The study provides a comprehensive structural characterization of C(11)H(12)N(2)O(3)S, highlighting specific conformational preferences.
• The identified hydrogen bonding network dictates the supramolecular architecture in the solid state, offering insights into crystal engineering principles.