Crystal structure of nuarimol.

Area of Science:

• Crystallography
• Chemical Crystallography
• Materials Science

Background:

• Pyrimidine fungicides are vital in agriculture for crop protection.
• Understanding the solid-state structure of active pharmaceutical ingredients is crucial for drug design and formulation.
• The specific compound (RS)-(2-chloro-phenyl)(4-fluoro-phenyl)(pyrimidin-5-yl)methanol represents a potential new agent in fungicide development.

Purpose of the Study:

• To elucidate the crystal structure of the pyrimidine fungicide (RS)-(2-chloro-phenyl)(4-fluoro-phenyl)(pyrimidin-5-yl)methanol.
• To analyze the molecular conformation and intermolecular interactions within the crystal lattice.
• To provide a structural basis for understanding the compound's properties and potential applications.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of the asymmetric unit revealed two independent molecules (A and B).
• Dihedral angles and hydrogen bonding patterns (O-H⋯N, C-H⋯F) were analyzed to describe the crystal packing.

Main Results:

• The crystal structure of (RS)-(2-chloro-phenyl)(4-fluoro-phenyl)(pyrimidin-5-yl)methanol was successfully determined.
• Significant differences in dihedral angles were observed between the two independent molecules in the asymmetric unit.
• The crystal lattice is organized into [010] chains via O-H⋯N hydrogen bonds, further stabilized by C-H⋯F bonds and weak π-interactions, forming a 3D network.

Conclusions:

• The detailed crystal structure provides fundamental insights into the solid-state behavior of this pyrimidine fungicide.
• The identified intermolecular interactions are key to the compound's stability and packing in the solid state.
• This structural information can guide further development and optimization of pyrimidine-based fungicides.