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Related Experiment Videos

Flunarizinium isonicotinate.

Channappa N Kavitha1, Manpreet Kaur1, Jerry P Jasinski2

  • 1Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

Acta Crystallographica. Section E, Structure Reports Online
|June 19, 2014
PubMed
Summary

This study details the crystal structure of a piperazinium pyridine-4-carboxylate salt. Molecular interactions, including hydrogen bonds and pi-pi stacking, were analyzed to understand crystal packing.

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Area of Science:

  • Crystallography
  • Supramolecular Chemistry
  • Organic Chemistry

Background:

  • Piperazine derivatives are important in medicinal chemistry.
  • Understanding the solid-state structure of organic salts is crucial for drug development and material science.

Purpose of the Study:

  • To elucidate the crystal structure of 4-[bis-(4-fluoro-phen-yl)meth-yl]-1-[(2E)-3-phenyl-prop-2-en-1-yl]piperazin-1-ium pyridine-4-carboxylate.
  • To investigate the intermolecular interactions governing the crystal packing.

Main Methods:

  • Single-crystal X-ray diffraction analysis.
  • Analysis of hydrogen bonding and π-π stacking interactions.

Main Results:

  • The piperazine ring adopts a slightly distorted chair conformation.

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  • Dihedral angles between aromatic rings were quantified, revealing specific spatial arrangements.
  • A single N-H⋯O hydrogen bond and weak C-H⋯O interactions were observed.
  • π-π stacking between fluoro-substituted benzene and phenyl rings was identified with a centroid-centroid distance of 3.700(7) Å.

    • Conclusions:

    • The crystal structure is stabilized by a combination of hydrogen bonding and π-π stacking interactions.
    • The observed molecular arrangement provides insights into the solid-state behavior of this organic salt.
    • This structural information can be valuable for designing related compounds with tailored properties.