3-(4-Methyl-phen-yl)-4H-chromen-4-one

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Chromenone derivatives are important scaffolds in medicinal chemistry.
• Understanding molecular conformation and intermolecular interactions is crucial for material properties.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C16H12O2.
• To analyze the dihedral angle between the chromenone and pendant benzene rings.
• To investigate intermolecular interactions and their role in crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles.
• Identification and analysis of hydrogen bonding interactions.

Main Results:

• The crystal structure of C16H12O2 was determined, showing a distinct molecular conformation.
• A dihedral angle of 31.09(5)° was measured between the chromenone ring and the pendant benzene ring.
• Weak C-H⋯O hydrogen bonds were observed, organizing molecules into C(6) chains along the a-axis.

Conclusions:

• The study provides detailed structural information for the C16H12O2 compound.
• The observed dihedral angle influences the overall molecular shape and packing.
• Intermolecular hydrogen bonding plays a significant role in the crystal architecture.