3-Benzyl-5-bromo-pyrazin-2(1H)-one

Area of Science:

• Crystallography
• Medicinal Chemistry
• Organic Chemistry

Background:

• Understanding molecular interactions is crucial for drug design.
• Pyrazinone derivatives are explored for pharmaceutical potential.

Purpose of the Study:

• To elucidate the crystal structure of the title compound C(11)H(9)BrN(2)O.
• To investigate intermolecular interactions and packing in the solid state.
• To assess the compound's suitability as a precursor for pharmaceutical agents.

Main Methods:

• Single-crystal X-ray diffraction analysis.
• Analysis of hydrogen bonding and π-π stacking interactions.
• Determination of crystal lattice parameters and molecular geometry.

Main Results:

• The compound crystallizes with molecules forming R(2)(2)(8) dimers through N-H⋯O hydrogen bonds.
• Dimers are arranged in columns along the c axis facilitated by π-π interactions between pyrazinone rings.
• Key distances and angles characterizing the π-π stacking were determined (3.544 Å centroid-centroid distance, 7.51(16)° dihedral angle).

Conclusions:

• The crystal structure reveals specific intermolecular interactions dictating solid-state organization.
• The observed packing and hydrogen bonding patterns are significant for understanding structure-activity relationships.
• The title compound serves as a valuable precursor in the development of potential pharmaceutical agents.