7-Eth-oxy-4'-methoxy-isoflavone (monoethyl-formononetin)

Area of Science:

• Organic Chemistry
• Crystallography
• Materials Science

Background:

• Benzopyran-one derivatives are known for diverse biological activities.
• Understanding the solid-state structure is crucial for predicting material properties and designing new compounds.

Purpose of the Study:

• To elucidate the crystal structure of a specific benzopyran-one derivative (C18H16O4).
• To analyze the intermolecular interactions governing the compound's solid-state assembly.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of hydrogen bonding and aromatic stacking interactions was performed.

Main Results:

• The compound features a benzopyran-one core with 4-methoxy-phenyl and 7-ethoxy substituents.
• A significant dihedral angle of 41.76° exists between the benzopyran-one and benzene rings.
• Molecules self-assemble into chains via hydrogen bonds (R(2)(2)(8) rings), further organized into a 2D network by aromatic stacking (F-tape and T-tape).

Conclusions:

• The crystal structure reveals a non-planar core conformation.
• Intermolecular hydrogen bonding and aromatic interactions are key factors in the 2D network formation.
• This structural insight is valuable for the design of functional organic materials.