Crystal Structure of Liguzinediol, 2,5-Dimethylol-3,6-dimethylpyrazine

Abstract

The 2,5-dimethylol-3,6-dimethylpyrazine, C₈H₁₂N₂O₂, liguzinediol, has been recently discovered as a potential agent for the treatment of heart failure with low safety risk. The crystal structure of liguzinediol, which has been determined by single-crystal X-ray diffraction analysis, is reported for the first time. The liguzinediol crystal may be obtained from 50% ethanol or ethyl acetate. The compound crystallizes in the monoclinic system with the sp. gr. P2₁/n and the unit cell parameters a = 4.0560(8) Å, b = 12.280(3) Å, c = 8.5370(17) Å, β = 96.93(3)°, Z = 2. The molecule forms S₂-symmetric conformation in the crystal. The hydroxyl H atom forms short intermolecular contacts with the neighbouring pyrazine N atom, which forms the weak hydrogen bonds in the crystal.