Creatininium 2-chloro-acetate.

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding molecular aggregation is crucial for predicting material properties.
• Hydrogen bonding plays a significant role in supramolecular chemistry.
• The specific interactions within ionic compounds dictate their solid-state structure.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium 2-chloro-acetate.
• To identify and characterize the hydrogen bonding networks responsible for molecular aggregation.
• To describe the resulting supramolecular architecture in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure and packing.
• Analysis of hydrogen bonding interactions, including classical (N-H⋯O) and non-classical (C-H⋯O, C-H⋯N) types.
• Topological analysis of the hydrogen bond motifs (e.g., R(2)(2)(8), R(4)(2)(8)) and their role in structure formation.

Main Results:

• The crystal structure reveals the formation of ion pairs between the imidazolium cation and chloroacetate anion.
• Classical N-H⋯O hydrogen bonds link cations and anions into R(2)(2)(8) and R(4)(2)(8) ring motifs.
• Non-classical C-H⋯O and C-H⋯N interactions further stabilize the structure, forming zigzag chains along the b-axis.

Conclusions:

• The molecular aggregation in 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium 2-chloro-acetate is governed by a combination of classical and non-classical hydrogen bonding.
• The identified hydrogen bonding patterns lead to a well-defined supramolecular architecture with potential implications for crystal engineering.
• This detailed structural analysis provides fundamental insights into the solid-state behavior of related ionic compounds.