2-(2-Furylmethyl-ammonio)ethane-sulfonate methanol solvate

Area of Science:

• Crystallography and Molecular Structure
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding the solid-state behavior of organic molecules is crucial for materials science.
• Zwitterionic compounds exhibit unique chemical and physical properties due to their internal charge separation.
• The role of solvent molecules in crystal packing and supramolecular assembly requires detailed investigation.

Purpose of the Study:

• To elucidate the crystal structure of the title organic compound (C(7)H(11)NO(4)S·CH(3)OH).
• To characterize the zwitterionic nature and positional disorder of the furan ring.
• To investigate the supramolecular architecture formed through intermolecular interactions.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, angles, and intermolecular contacts.
• Disorder modeling to account for the observed positional variations.

Main Results:

• The title compound crystallizes as a zwitterion with the chemical formula C(7)H(11)NO(4)S·CH(3)OH.
• Positional disorder was observed in the furan ring, with two distinct orientations modeled.
• A three-dimensional supramolecular network is formed via O-H⋯O and N-H⋯O hydrogen bonds, incorporating methanol solvent molecules.

Conclusions:

• The crystal structure reveals the intricate packing of the zwitterionic molecule and its interaction with methanol.
• The observed positional disorder in the furan ring provides insights into molecular flexibility in the solid state.
• Hydrogen bonding plays a key role in stabilizing the extended three-dimensional supramolecular architecture.