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2-[3-Furyl(hydroxy)methyl]-2,3-dimethylcyclohexanone.

Esther García1, Virgilio Mendoza, José Agustín Guzmán

  • 1Instituto de Investigaciones Químico-Biológicas, Universidad Michoacana de San Nicolás de Hidalgo, Edificio B-1, Ciudad Universitaria, 58030 Morelia, Michoacán, Mexico.

Acta Crystallographica. Section C, Crystal Structure Communications
|June 7, 2002
PubMed
Summary
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This study details the molecular structure of a specific organic compound, C(13)H(18)O(3). Researchers identified key spatial arrangements and intermolecular interactions, including hydrogen bonding chains.

Area of Science:

  • Organic Chemistry
  • Crystallography
  • Molecular Structure Analysis

Background:

  • Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
  • The study of intermolecular forces, such as hydrogen bonding, provides insights into the solid-state behavior and crystal packing of compounds.

Purpose of the Study:

  • To elucidate the detailed molecular structure of the title compound, C(13)H(18)O(3).
  • To characterize the conformational preferences of the six-membered ring and the relative orientation of key functional groups.
  • To investigate the intermolecular interactions present in the crystal lattice.

Main Methods:

  • Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.

Related Experiment Videos

  • Analysis of bond lengths, bond angles, and torsion angles to describe molecular geometry.
  • Identification and characterization of intermolecular hydrogen bonds.

    • Main Results:

    • The molecule C(13)H(18)O(3) exhibits a syn relationship between vicinal methyl groups.
    • The six-membered ring adopts a chair conformation with specific substituent orientations (one equatorial, two axial).
    • The furyl group is oriented nearly parallel to the ketone group, and intermolecular hydrogen bonds form chains along the [100] direction.

    Conclusions:

    • The crystal structure reveals specific conformational preferences and steric interactions within the C(13)H(18)O(3) molecule.
    • The observed intermolecular hydrogen bonding pattern dictates the crystal packing and influences the material's properties.
    • This structural data provides a foundation for further studies on related compounds and their chemical behavior.