1-Piperonylpiperazinium 4-nitrobenzoate monohydrate

Abstract

In the title hydrated salt [systematic name: 1-(1,3-benzodioxol-5-ylmethyl) piperazin-1-ium 4-nitrobenzoate monohydrate], C12H17N 2O2+·C7H4NO 4-·H2O, the piperazinium ring of the cation adopts a slightly distorted chair conformation. The piperonyl and piperazine rings are rotated with respect to each other with an N - C - C - C torsion angle of 45.6 (2)°. In the anion, the nitro group is almost coplanar with the adjacent benzene ring, forming a dihedral angle of only 3.9 (4)°. In the crystal, the cations, anions and water molecules are linked through N - H⋯O and O - H⋯O hydrogen bonds into chains along the a axis. In addition, weaker intermolecular C - H⋯O interactions are also observed within the chains. The anions form centrosymmetric couples through π-stacking interactions, with an intercentroid distance of 3.681 (4) Å between the benzene rings.