1-(2-Ureidoeth-yl)quinolinium tetra-phenyl-borate

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the three-dimensional arrangement of molecules in crystals is crucial for predicting material properties.
• Intermolecular interactions, such as hydrogen bonding and pi-stacking, dictate crystal packing and stability.
• Quinoline derivatives and urea-based compounds are important scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the crystal structure of a specific quinoline urea salt.
• To analyze the dihedral angle between the quinoline ring and the urea fragment.
• To investigate the intermolecular interactions governing the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of the crystal structure involved measuring dihedral angles and identifying hydrogen bonding and pi-stacking interactions.
• Computational methods may be used for further analysis of electronic properties and interaction energies.

Main Results:

• The crystal structure of the quinoline urea salt (C12H14N3O+·C24H20B-) was determined.
• A significant dihedral angle of 61.51(5)° was observed between the quinoline ring and the urea fragment's plane.
• Weak C-H⋯O hydrogen bonds form zigzag chains, while C-H⋯π and N-H⋯π interactions occur between cations and anions.

Conclusions:

• The crystal structure reveals a specific non-planar conformation of the quinoline urea derivative.
• Weak intermolecular interactions play a key role in organizing the crystal lattice.
• The findings provide a structural basis for designing related organic salts with tailored properties.