4-Allyl-2-meth-oxy-phenyl 2-acet-oxy-benzoate

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure Analysis

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Eugenol and acetyl-salicylic acid are compounds with significant biological and pharmaceutical relevance.

Purpose of the Study:

• To elucidate the precise molecular geometry of the title compound, C(19)H(18)O(5).
• To analyze the spatial relationships between the ester group, acetyl-salicylic acid moiety, and eugenol moiety.
• To investigate intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Dihedral angles were calculated to quantify the twist between different molecular fragments.
• Crystal packing was analyzed for short intermolecular contacts.

Main Results:

• The ester group exhibits significant twists relative to the acetyl-salicylic acid ring (22.48°) and the eugenol ring (81.07°).
• A dihedral angle of 60.72° was observed between the two primary benzene rings.
• No short intermolecular contacts were detected in the crystal packing, suggesting weak inter-molecular forces.

Conclusions:

• The title compound possesses a distinct three-dimensional structure characterized by specific torsional angles.
• The observed molecular conformation and lack of significant intermolecular contacts provide insights into the compound's solid-state behavior.
• This structural data serves as a foundation for further studies on the compound's chemical and physical properties.