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Related Experiment Videos

Methyl 5-iodo-2-meth-oxy-benzoate.

Fredrik Lundvall1, David Stephen Wragg2, Pascal D C Dietzel3

  • 1Centre for Materials Science and Nanotechnology, Department of Chemistry, University of Oslo, PO Box 1126, 0315 Oslo, Norway.

Acta Crystallographica. Section E, Structure Reports Online
|May 15, 2014
PubMed
Summary

This study details the crystal structure of C9H9IO3, revealing near-planar molecules with specific methyl group orientations. Molecules arrange in stacked layers with alternating substituent patterns in the solid state.

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Area of Science:

  • Crystallography
  • Organic Chemistry
  • Materials Science

Background:

  • Understanding molecular arrangement in crystals is crucial for predicting material properties.
  • The specific compound C9H9IO3 has not been previously characterized in terms of its solid-state structure.

Purpose of the Study:

  • To determine the crystal structure and molecular conformation of C9H9IO3.
  • To elucidate the intermolecular interactions and packing motifs in the crystalline state.

Main Methods:

  • Single-crystal X-ray diffraction was employed to analyze the crystal structure.
  • The molecular geometry and deviations from planarity were quantified.

Main Results:

  • The C9H9IO3 molecules exhibit a near-planar conformation, with a maximum deviation of 0.229(5) Å from the benzene ring plane.

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  • Methyl groups are oriented away from each other.
  • In the crystal lattice, molecules form stacked layers parallel to the ab plane.
  • An alternating arrangement of iodine and methoxy/methyl carboxylate substituents was observed between layers.

    • Conclusions:

    • The study provides a detailed structural characterization of C9H9IO3.
    • The observed packing suggests potential for directional intermolecular interactions influencing bulk properties.