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Synthesis of Esters Via a Greener Steglich Esterification in Acetonitrile

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3,4-Dihy-droxy-phenethyl acetate.

Fei Shen, Jing Zhu, Lu-Lu Wang

Acta Crystallographica. Section E, Structure Reports Online

|November 18, 2011

Summary

This study details the crystal structure of a compound, C(10)H(12)O(4), revealing a 20.47° dihedral angle between its acetate group and aromatic ring. Molecular packing is influenced by hydrogen bonds forming chains and weak interactions.

Area of Science:

Crystallography
Organic Chemistry
Materials Science

Background:

Understanding molecular interactions and crystal packing is crucial for predicting material properties.
The specific compound C(10)H(12)O(4) has not been extensively studied in terms of its solid-state structure.

Purpose of the Study:

To elucidate the crystal structure of the compound C(10)H(12)O(4).
To analyze the intermolecular interactions, including hydrogen bonding and van der Waals forces, that govern crystal packing.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
Intermolecular interactions were identified and analyzed using crystallographic software.

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Main Results:

The crystal structure of C(10)H(12)O(4) was successfully determined.
A significant dihedral angle of 20.47°(10) was observed between the acetate group and the aromatic ring.
Molecules are organized into [001] chains via O-H⋯O hydrogen bonds, with weak C-H⋯O interactions further stabilizing the crystal lattice.

Conclusions:

The study provides a detailed structural characterization of C(10)H(12)O(4).
The identified hydrogen bonding and C-H⋯O interactions are key factors in the observed crystal packing, offering insights for potential material design.