1-Piperonylpiperazinium 4-chloro-benzoate

Area of Science:

• Crystallography
• Organic Chemistry
• Structural Chemistry

Background:

• Understanding the solid-state structure of organic salts is crucial for predicting their physical and chemical properties.
• Piperazine derivatives and benzoate salts are common motifs in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title salt, 1-[(1,3-benzodioxol-5-yl)methyl]piperazin-1-ium 4-chloro-benzoate.
• To analyze the conformational preferences of the piperazine and dioxole rings within the salt.
• To investigate the intermolecular interactions, specifically hydrogen bonding, governing the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure of the compound.
• Analysis of bond lengths, bond angles, torsion angles, and intermolecular contacts was performed.
• Conformational analysis of the heterocyclic and aromatic rings was carried out.

Main Results:

• The piperazine ring adopts a slightly disordered chair conformation.
• The dioxole ring exhibits a flattened envelope conformation.
• The crystal structure is stabilized by N-H⋯O and C-H⋯O hydrogen bonds, forming chains along the [010] direction.

Conclusions:

• The crystal structure provides a detailed molecular-level understanding of this organic salt.
• The observed conformations and hydrogen bonding patterns are key to the compound's solid-state organization.
• This structural information can inform the design of related compounds with tailored properties.