Crystal structure of 2-chloro-5-(3-hy-droxy-3-methyl-but-1-yn-1-yl)pyrimidine

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the solid-state behavior of organic molecules is crucial for materials science.
• Ethynyl-pyrimidine derivatives are important scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of a novel ethynyl-pyrimidine compound.
• To investigate the supramolecular architecture formed through hydrogen bonding.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of hydrogen bonding networks (O-H⋯N and C-H_pyrimidine⋯O) was performed.

Main Results:

• The title compound, C₉H₉ClN₂O, exhibits an almost planar ethynyl-pyrimidine core.
• Molecules self-assemble via O-H⋯N and C-H_pyrimidine⋯O hydrogen bonds.
• A robust three-dimensional supramolecular network is formed in the crystal lattice.

Conclusions:

• The study provides detailed structural insights into ethynyl-pyrimidine derivatives.
• The observed hydrogen bonding patterns dictate the formation of a 3D supramolecular architecture.
• This structural information can guide the design of new functional materials based on pyrimidine scaffolds.