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Vibrational spectra, HOMO, LUMO, NBO, MEP analysis and molecular docking study of 2,2-diphenyl-4-(piperidin-1-yl)butanamide.

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Levocetirizinium dipicrate.

Jerry P Jasinski, Ray J Butcher, M S Siddegowda

    Acta Crystallographica. Section E, Structure Reports Online
    |May 19, 2011
    PubMed
    Summary
    This summary is machine-generated.

    This study details the crystal structure of a levocetirizine derivative with picrate anions. It reveals intricate hydrogen bonding and pi-pi stacking interactions forming a 3D supramolecular network.

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    Area of Science:

    • Crystallography
    • Supramolecular Chemistry
    • Organic Chemistry

    Background:

    • Levocetirizine is a widely used antihistamine.
    • Picrate salts are often used in crystallization studies.
    • Understanding crystal packing is crucial for material properties.

    Purpose of the Study:

    • To elucidate the crystal structure of a novel levocetirizine-picrate salt.
    • To analyze the intermolecular interactions governing crystal packing.
    • To characterize the supramolecular architecture.

    Main Methods:

    • Single-crystal X-ray diffraction analysis.
    • Structural analysis of cation-anion interactions.
    • Hydrogen bond and pi-pi stacking analysis.

    Main Results:

    • The asymmetric unit contains two cation-dianion pairs.
    • Levocetirizinium cations are diprotonated.
    • Extensive hydrogen bonding (N-H···O, O-H···O) and pi-pi stacking interactions are observed.
    • A 3D supramolecular network is formed.

    Conclusions:

    • The crystal structure is stabilized by a combination of hydrogen bonds and pi-pi stacking.
    • The specific arrangement of ions and interactions dictates the overall supramolecular assembly.
    • This detailed structural information contributes to the understanding of drug-counterion complex formation.