4-[(2-Chloro-ethyl)amino]quinolinium chloride monohydrate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding the crystal packing of organic salts is crucial for predicting their physical properties.
• Salt hydrates often exhibit unique intermolecular interactions that influence their solid-state structures.
• Quinolinium derivatives are important in various chemical applications.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title quinolinium salt hydrate.
• To investigate the role of water molecules and chloride anions in the crystal packing.
• To characterize the hydrogen bonding network and supramolecular assembly.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
• Analysis of intermolecular interactions, including hydrogen bonds and C-H···Cl interactions.
• Geometric analysis of the quinolinium core and the chloro-ethyl side chain.

Main Results:

• The quinolinium core was found to be essentially planar.
• The chloro-ethyl side chain adopted an almost orthogonal conformation relative to the quinolinium core.
• A water molecule acted as a bridge, interacting with two chloride anions and a quinolinium hydrogen.
• Chloride anions accepted hydrogen bonds from the amine nitrogen, leading to a 2D supramolecular array in the ac plane.

Conclusions:

• The crystal structure is stabilized by a network of hydrogen bonds involving the quinolinium cation, chloride anions, and water molecules.
• The formation of a two-dimensional supramolecular array is a key feature of this salt hydrate's crystal packing.
• The specific arrangement highlights the importance of solvent molecules in directing crystal structure formation.