N-chloroacetyl-beta-alanine.

Area of Science:

• Chemical Crystallography
• Molecular Structure Analysis

Background:

• Understanding the conformational preferences of amino acid derivatives is crucial in molecular chemistry.
• Hydrogen bonding plays a significant role in stabilizing molecular structures.

Purpose of the Study:

• To elucidate the three-dimensional structure and hydrogen bonding network of the title compound, C(5)H(8)ClNO(3).
• To investigate the conformational aspects of the beta-alanine residue within the compound.

Main Methods:

• X-ray crystallography was employed to determine the molecular structure.
• Analysis of intermolecular and intramolecular hydrogen bonds was performed.

Main Results:

• The beta-alanine residue exhibits a ggt folded conformation.
• Intermolecular hydrogen bonds of the N-H...O=C (amide-acid) and O-H...O=C (acid-amide) types stabilize the crystal structure.
• A cis conformation was identified for the Cl-CH(2)-C(=O)-NH torsion angle.
• The cis conformation is associated with an intramolecular hydrogen bond.

Conclusions:

• The study reveals the specific folded conformation and stabilizing hydrogen bond interactions in C(5)H(8)ClNO(3).
• The presence of both intermolecular and intramolecular hydrogen bonds dictates the overall molecular architecture and conformational stability.