1,4-Bis(3-chloro-pyrazin-2-yl-oxy)benzene

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties.
• Pyrazine derivatives are important scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the crystal structure of the novel compound C14H8Cl2N4O2.
• To analyze the molecular geometry, including dihedral angles and atomic deviations from ring planes.
• To identify intermolecular interactions, such as hydrogen bonds, within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction analysis was performed on the title compound.
• The crystal structure was solved and refined to determine atomic positions and bond parameters.
• Geometrical analyses were conducted to measure dihedral angles and atomic deviations.

Main Results:

• The crystal structure of C14H8Cl2N4O2 was successfully determined.
• The pyrazine rings were found to be nearly orthogonal to the benzene ring, with dihedral angles of 88.42° and 89.22°.
• Chlorine atoms showed minimal deviation from the pyrazine ring planes.
• C-H⋯N hydrogen bonds were identified as a key feature of the crystal packing.

Conclusions:

• The compound C14H8Cl2N4O2 exhibits a unique, near-orthogonal molecular geometry.
• The identified hydrogen bonding network plays a significant role in stabilizing the crystal structure.
• This structural information provides a foundation for further investigations into the compound's potential applications.