Crystal structure of (E)-3-(5-bromo-2-hydroxy-phen-yl)acryl-aldehyde

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
• Crystal packing and intermolecular interactions dictate the bulk properties of solid-state materials.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of the title compound (C9H7BrO2).
• To analyze the molecular conformation and planarity of the compound in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, torsion angles, and intermolecular contacts (hydrogen bonds) was performed.

Main Results:

• The compound exhibits a trans configuration around the C=C double bond and is nearly planar.
• The vinyl-aldehyde group adopts an extended conformation with a C-C-C-C torsion angle of 179.7°.
• Molecules are interconnected via O-H⋯O and C-H⋯O hydrogen bonds, forming a 3D supramolecular network.

Conclusions:

• The crystal structure reveals a specific molecular geometry and packing arrangement for C9H7BrO2.
• Hydrogen bonding plays a significant role in stabilizing the observed three-dimensional supramolecular architecture.