3-(4-Nitro-benz-yl)-4H-chromen-4-one

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional structure of organic compounds is crucial for predicting their properties and potential applications.
• Chromen-4-one derivatives are a class of compounds with diverse biological and material properties.
• Crystal structure analysis provides fundamental insights into molecular arrangement and intermolecular interactions.

Purpose of the Study:

• To determine and analyze the crystal structure of the title compound, C16H11NO4.
• To investigate the dihedral angle between the chromen-4-one and benzene ring systems.
• To characterize the intermolecular interactions and crystal packing in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to obtain the crystallographic data.
• The crystal structure was solved and refined using standard crystallographic software.
• Analysis of intermolecular interactions, including hydrogen bonding, was performed.

Main Results:

• The crystal structure of C16H11NO4 was successfully determined.
• A significant dihedral angle of 86.16° was observed between the chromen-4-one and benzene rings.
• Molecules are interconnected in a three-dimensional network through weak C-H⋯O hydrogen bonds.
• The crystal exhibited non-merohedral twinning, with the minor component refined to 0.093(1).

Conclusions:

• The crystal structure reveals a near-planar chromen-4-one system and a benzene ring oriented almost perpendicularly.
• The observed hydrogen bonding network influences the overall crystal packing and stability.
• The presence of twinning provides additional data for crystallographic analysis.