4-Methyl-anilinium 2-carb-oxy-acetate

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding the formation and structure of organic salts is crucial for predicting their properties.
• Proton transfer mechanisms play a significant role in the assembly of crystalline materials.
• The specific interactions within organic salts dictate their macroscopic behavior.

Purpose of the Study:

• To elucidate the crystal structure of the title salt, C(7)H(10)N(+)·C(3)H(3)O(4) (-).
• To investigate the proton transfer event during salt formation.
• To characterize the intermolecular interactions, including hydrogen bonding, within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of atomic coordinates and bond lengths/angles provided structural details.
• Hydrogen bond analysis was performed to identify and quantify intermolecular interactions.

Main Results:

• The salt formation involves the transfer of a hydrogen atom from a carboxyl group to an amino group.
• The cation exhibits a nearly planar arrangement of its non-hydrogen atoms.
• The anion displays a dihedral angle of 69.67° between its carboxylate and carboxyl group planes.
• A two-dimensional network is formed via N-H⋯O and O-H⋯O hydrogen bonds.

Conclusions:

• The study successfully characterized the crystal structure and bonding in the title organic salt.
• The observed proton transfer and hydrogen bonding patterns provide fundamental insights into the solid-state chemistry of this compound.
• The findings contribute to the understanding of supramolecular assembly in organic crystalline materials.