1-Piperonylpiperazinium 4-nitro­benzoate monohydrate

In the title hydrated salt [systematic name: 1-(1,3-benzodioxol-5-ylmeth­yl)piperazin-1-ium 4-nitro­benzoate monohydrate], C12H17N2O2 +·C7H4NO4 −·H2O, the piperazinium ring of the cation adopts a slightly distorted chair conformation. The piperonyl and piperazine rings are rotated with respect to ea...

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Bibliographic Details
Main Authors: Kavitha, Channappa N., Kaur, Manpreet, Anderson, Brian J., Jasinski, Jerry P., Yathirajan, H. S.
Format: Online
Language:English
Published: International Union of Crystallography 2014
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998489/
Description
Summary:In the title hydrated salt [systematic name: 1-(1,3-benzodioxol-5-ylmeth­yl)piperazin-1-ium 4-nitro­benzoate monohydrate], C12H17N2O2 +·C7H4NO4 −·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.