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Related Experiment Videos

Stigmasterol hemihydrate.

Gloria A Benavides1, Frank R Fronczek, Nikolaus H Fischer

  • 1Research Institute of Pharmaceutical Sciences, School of Pharmacy, University of Mississippi, University, MS 38677, USA.

Acta Crystallographica. Section C, Crystal Structure Communications
|March 1, 2002
PubMed
Summary
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This study reveals stigmasta-5,22-dien-3beta-ol hemihydrate, previously misidentified as a monohydrate, features two sterol molecules and one water molecule. Structural analysis shows disordered ethyl substituents and specific hydrogen bonding patterns between sterol and water molecules.

Area of Science:

  • Sterol chemistry
  • Crystallography
  • Biochemistry

Background:

  • Stigmasta-5,22-dien-3beta-ol is a sterol with potential biological significance.
  • Previous crystallographic data suggested a monohydrate form for this compound.
  • Accurate structural determination is crucial for understanding sterol properties and interactions.

Purpose of the Study:

  • To elucidate the precise crystal structure of stigmasta-5,22-dien-3beta-ol hemihydrate.
  • To clarify the hydration state and molecular arrangement in the crystal lattice.
  • To investigate hydrogen bonding networks involving sterol and water molecules.

Main Methods:

  • Single-crystal X-ray diffraction analysis was performed.
  • The crystal structure was solved and refined.

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  • Hydrogen bonding interactions were analyzed.

    • Main Results:

    • The compound crystallizes as a hemihydrate (C(29)H(48)O x 0.5H(2)O), not a monohydrate.
    • The asymmetric unit contains two sterol molecules and one water molecule.
    • Disorder was observed in the ethyl substituent's terminal methyl group of both sterol molecules.
    • Specific hydrogen bonds were identified: molecule A's OH donates to water and accepts from molecule B's OH; molecule B's OH accepts from two water molecules.

    Conclusions:

    • The crystal structure confirms the hemihydrate form of stigmasta-5,22-dien-3beta-ol.
    • The observed disorder and hydrogen bonding provide insights into molecular packing and intermolecular forces.
    • This detailed structural information is vital for future research on sterol function and interactions.