3-Methyl-5-(4-methyl-phen-yl)cyclo-hex-2-enone

Area of Science:

• Organic Chemistry
• Crystallography
• Supramolecular Chemistry

Background:

• Understanding molecular conformation and intermolecular interactions is crucial in chemistry.
• Crystal structure analysis provides detailed insights into molecular arrangement and bonding.

Purpose of the Study:

• To elucidate the three-dimensional structure of the C(14)H(16)O molecule.
• To identify and characterize intermolecular interactions, including hydrogen bonds and pi-interactions, in the solid state.
• To investigate the conformational preferences of the cyclo-hexene ring and substituent positioning.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Conformational analysis was performed to describe the geometry of the cyclo-hexene ring.
• Intermolecular interactions were identified through analysis of the crystal packing.

Main Results:

• The cyclo-hexene ring adopts an envelope conformation with all substituents in equatorial positions.
• Molecules are interconnected via C-H⋯O hydrogen bonds.
• A C-H⋯π interaction involving the benzene ring was observed.
• The hydrogen atoms of both methyl groups exhibit equal disorder over two positions.

Conclusions:

• The crystal structure of C(14)H(16)O is characterized by specific conformational and packing features.
• The identified hydrogen bonds and C-H⋯π interactions play a significant role in stabilizing the crystal lattice.
• The disorder in methyl groups provides insights into molecular dynamics in the solid state.