Hexyl (E)-3-(3,4-dihy-droxy-phen-yl)acrylate

Area of Science:

• Molecular Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the three-dimensional arrangement of organic molecules is crucial for predicting their chemical and physical properties.
• Crystal structure analysis provides detailed insights into molecular conformation and intermolecular interactions.

Purpose of the Study:

• To elucidate the crystal structure of the molecule C(15)H(20)O(4).
• To determine the conformation around the carbon-carbon double bond and the overall planarity of the molecule.
• To identify and characterize hydrogen bonding networks present in the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to collect diffraction data.
• The crystal structure was solved and refined using standard crystallographic software.
• Analysis of bond lengths, bond angles, and atomic deviations from planarity was performed.

Main Results:

• The molecule C(15)H(20)O(4) adopts an E conformation about its central C=C bond.
• The molecule exhibits a nearly planar geometry, with a root-mean-square deviation of 0.04 Å for non-hydrogen atoms.
• The crystal structure is stabilized by intermolecular O-H⋯O and C-H⋯O hydrogen bonds.

Conclusions:

• The determined crystal structure provides a precise description of the molecular geometry and conformation.
• The identified hydrogen bonding patterns are key factors influencing the packing and stability of the crystal.
• This structural information is fundamental for further studies on the molecule's reactivity and potential applications.