(E)-Methyl 2-benzyl-3-o-tolyl-acrylate

Area of Science:

• Organic Chemistry
• Crystallography

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their chemical behavior.
• Methyl acrylate derivatives are important building blocks in polymer chemistry and organic synthesis.

Purpose of the Study:

• To elucidate the detailed molecular geometry and crystal packing of the title compound, C(18)H(18)O(2).
• To analyze 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 torsion angles, dihedral angles, and intermolecular contacts (C-H⋯π interactions) was performed.

Main Results:

• The methyl acrylate substituent was found to adopt an extended E conformation.
• The acrylate unit and phenyl ring exhibited an approximate orthogonal relationship with a dihedral angle of 81.40(6)°.
• The carbonyl group was observed in the S-trans configuration relative to the double bond.
• Intermolecular C-H⋯π interactions were identified as stabilizing the crystal packing.

Conclusions:

• The study provides a precise structural characterization of the title compound.
• The observed conformation and crystal packing are consistent with typical chemical principles for such structures.
• The findings contribute to the understanding of structure-property relationships in methyl acrylate derivatives.