1-Phenyl-3-(2,4,6-trimethoxy-phen-yl)prop-2-en-1-one

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding the spatial arrangement of atoms in organic molecules is fundamental to predicting their chemical behavior and physical properties.
• Aromatic compounds play vital roles in various fields, including pharmaceuticals, materials science, and biochemistry.
• Precise structural data from techniques like X-ray crystallography is essential for validating theoretical models and designing new molecules.

Purpose of the Study:

• To elucidate the detailed molecular geometry of the title compound, C(18)H(18)O(4).
• To quantify the dihedral angles between the aromatic rings and the linking aliphatic plane.
• To provide accurate crystallographic data for this specific organic molecule.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• The crystal structure was solved and refined to high precision.
• Geometric parameters, including dihedral angles, were calculated from the atomic coordinates.

Main Results:

• The dihedral angle between the mean planes of the two aromatic rings was found to be 7.39(6)°.
• The dihedral angle between the linking C-C=C-C plane and the phenyl ring was 11.27(5)°.
• The dihedral angle between the linking C-C=C-C plane and the benzene ring was 4.20(5)°.

Conclusions:

• The title compound exhibits a nearly planar conformation between its aromatic systems.
• The observed dihedral angles provide specific insights into the electronic and steric interactions within the molecule.
• This structural data serves as a valuable reference for related organic compounds and computational studies.