Crystal structure of 4-meth-oxy-quinazoline

Area of Science:

• Crystallography
• Materials Science
• Organic Chemistry

Background:

• Quinazoline derivatives are important scaffolds in medicinal chemistry.
• Understanding the solid-state structure is crucial for material properties and drug formulation.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C9H8N2O.
• To analyze the molecular geometry and intermolecular interactions in the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Analysis of the crystal packing revealed intermolecular forces and arrangement.

Main Results:

• The compound C9H8N2O exhibits a nearly planar quinazoline ring system.
• The methoxy group's carbon atom shows a slight deviation from the ring's mean plane.
• Molecules self-assemble into pi-pi stacks along the b-axis with a centroid-centroid separation of 3.5140(18) Å.
• A characteristic herringbone packing arrangement was observed in the crystal structure.

Conclusions:

• The determined crystal structure provides fundamental insights into the solid-state behavior of this quinazoline derivative.
• The observed pi-pi stacking and herringbone packing are key features influencing the compound's physical properties.