3-(4-Bromo-phen-yl)quinazolin-4(3H)-one

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
• Quinazoline derivatives are important scaffolds in medicinal chemistry and materials science.
• Detailed crystallographic analysis provides fundamental insights into molecular packing and intermolecular interactions.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(14)H(9)BrN(2)O.
• To analyze the planarity of the quinazoline core and the orientation of the bromophenyl substituent.
• To identify and characterize the intermolecular interactions governing crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Least-squares refinement was used to obtain precise atomic coordinates and bond parameters.
• Analysis of hydrogen bonding networks (C-H⋯N and C-H⋯O) and their contribution to crystal architecture.

Main Results:

• The quinazoline unit exhibits near-planarity, with a mean deviation of 0.058(2) Å from its least-squares plane.
• A dihedral angle of 47.6(1)° was measured between the quinazoline ring system and the 4-bromophenyl ring.
• Intermolecular hydrogen bonds (C-H⋯N and C-H⋯O) link molecules into infinite chains featuring R(2)(2)(6) and R(2)(2)(14) motifs.

Conclusions:

• The crystal structure of C(14)H(9)BrN(2)O has been successfully determined.
• The observed planarity and dihedral angle provide insights into the electronic and steric properties of the molecule.
• The identified hydrogen bonding patterns dictate the supramolecular assembly, influencing bulk material properties.