2-Bromo-3-hy-droxy-6-methyl-pyridine

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the solid-state structure of organic compounds is crucial for predicting their physical and chemical properties.
• Pyridine derivatives are important scaffolds in medicinal chemistry and materials science.
• Intermolecular interactions, such as hydrogen bonding, dictate crystal packing and network formation.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C6H6BrNO.
• To analyze the molecular geometry and atomic displacements within the crystal lattice.
• To investigate the intermolecular interactions responsible for crystal packing and network formation.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional crystal structure.
• Analysis of atomic coordinates and bond lengths/angles provided insights into molecular geometry.
• Hydrogen bond analysis (O-H⋯N and C-H⋯Br) was performed to identify and characterize intermolecular interactions.

Main Results:

• The crystal structure of C6H6BrNO was successfully determined.
• The bromine atom showed a displacement of 0.0948(3) Å from the pyridine ring mean plane.
• Molecules self-assemble into chains along the a-axis via O-H⋯N hydrogen bonds, further organized into 2D networks by C-H⋯Br interactions.

Conclusions:

• The crystal structure reveals specific atomic displacements influencing molecular conformation.
• The identified hydrogen bonding patterns (O-H⋯N and C-H⋯Br) are key drivers of the observed supramolecular architecture.
• The formation of corrugated 2D networks provides insights into the solid-state behavior of this brominated pyridine derivative.