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2-hydroxy-4,4-dimethyl-2-(4-tolyl)-morpholinium bromide.

J G Garcia1, F R Fronczek, R D Gandour

  • 1Department of Chemistry, Louisiana State University, Baton Rouge 70803-1804.

Acta Crystallographica. Section C, Crystal Structure Communications
|December 15, 1992
PubMed
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This study details the crystal structure of a morpholinium bromide compound. The morpholinium ring adopts a chair conformation, with a hydroxyl group in the axial position interacting with the bromide ion.

Area of Science:

  • Crystallography and Molecular Structure
  • Chemical Physics
  • Organic Chemistry

Background:

  • Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
  • Morpholinium derivatives are important in various chemical and pharmaceutical applications, necessitating detailed structural characterization.

Purpose of the Study:

  • To elucidate the precise crystal structure of a specific morpholinium bromide salt.
  • To analyze the conformational preferences of the morpholinium ring and the orientation of the hydroxyl substituent.
  • To investigate the intermolecular interactions, particularly hydrogen bonding, between the cation and the bromide anion.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the unit cell parameters and atomic coordinates.

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  • The crystal structure was solved and refined using standard crystallographic software.
  • Analysis of bond distances, bond angles, and torsion angles provided insights into molecular geometry and conformation.

    • Main Results:

    • The compound crystallizes in the monoclinic space group P2(1)/c with four formula units per cell.
    • The morpholinium ring adopts a chair conformation, with the hydroxyl group occupying an axial position.
    • A significant hydrogen bond interaction was observed between the hydroxyl hydrogen atom and the bromide ion (O...Br distance: 3.292 Å).

    Conclusions:

    • The crystal structure provides definitive evidence for the chair conformation of the morpholinium ring in this specific salt.
    • The axial orientation of the hydroxyl group and its interaction with the bromide anion are key structural features.
    • This detailed structural information contributes to the understanding of morpholinium salt behavior and intermolecular forces in crystalline solids.