3-(3,4-Dimeth-oxy-benz-yl)chroman-4-one

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding the three-dimensional structure of organic compounds is crucial for predicting their properties and reactivity.
• Chroman-4-one derivatives are prevalent in various biologically active molecules and natural products.

Purpose of the Study:

• To elucidate the precise molecular and crystal structure of the title compound, C18H18O4.
• To investigate the conformational preferences and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided conformational insights.
• Identification of intermolecular interactions, such as C-H⋯π bonds, was performed.

Main Results:

• The title compound, C18H18O4, crystallizes with a distinct molecular architecture.
• The six-membered chroman-4-one ring exhibits an envelope conformation, with a specific carbon atom acting as the flap.
• A significant dihedral angle of 89.72(2)° was observed between the pyranone ring and the dimethoxy-substituted benzene ring.
• Adjacent molecules are interconnected through C-H⋯π intermolecular interactions in the crystal packing.

Conclusions:

• The crystal structure of C18H18O4 provides valuable data on chroman-4-one ring conformations.
• The identified C-H⋯π interactions play a role in the supramolecular assembly of the compound in the solid state.
• This structural information can contribute to the design and synthesis of related organic molecules.