N-Benzyl-2-chloro-quinazolin-4-amine

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Quinazoline derivatives are important scaffolds in medicinal chemistry and materials science.
• Understanding the solid-state structure of novel quinazoline compounds is crucial for their application development.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C15H12ClN3.
• To analyze the molecular geometry, including planarity of the quinazoline ring and dihedral angles with phenyl substituents.
• To investigate intermolecular interactions and packing in the crystalline state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• The asymmetric unit was analyzed, revealing two independent molecules.
• Intermolecular interactions, specifically N-H⋯N hydrogen bonds, were identified and characterized.

Main Results:

• The asymmetric unit contains two independent molecules of C15H12ClN3.
• Both molecules exhibit essentially planar quinazoline ring systems.
• Significant dihedral angles (88.25(8)° and 85.28(16)°) were observed between the quinazoline and phenyl rings.
• Alternating independent molecules form chains along the [001] direction via N-H⋯N hydrogen bonds.

Conclusions:

• The crystal structure of C15H12ClN3 has been successfully determined.
• The compound displays specific molecular conformations and intermolecular hydrogen bonding patterns.
• These structural features provide insights into the solid-state behavior and potential properties of this quinazoline derivative.