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  • 1Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, PO WITS 2050, Johannesburg, South Africa.

Acta Crystallographica. Section E, Structure Reports Online
|August 28, 2014
PubMed
Summary

This study details the crystal structure of C11H11NO5, revealing a planar molecular geometry. Molecular packing in the crystal is driven by specific hydrogen bonds, forming sheet-like structures.

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Area of Science:

  • Crystallography
  • Molecular structure determination
  • Supramolecular chemistry

Background:

  • Understanding molecular interactions is crucial for materials science.
  • Hydrogen bonding plays a key role in crystal lattice formation.
  • Planar molecules often exhibit unique packing arrangements.

Purpose of the Study:

  • To elucidate the three-dimensional crystal structure of the title compound (C11H11NO5).
  • To investigate the role of intramolecular and intermolecular interactions in stabilizing the crystal structure.
  • To characterize the supramolecular architecture formed by the molecules in the solid state.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
  • Analysis of bond lengths, bond angles, and deviations from planarity.

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  • Identification and analysis of hydrogen bonding networks (O-H⋯O and C-H⋯O).

    • Main Results:

    • The title compound, C11H11NO5, exhibits a nearly planar molecular conformation with a root-mean-square deviation of 0.06 Å.
    • An intramolecular O-H⋯O hydrogen bond stabilizes the individual molecule.
    • Intermolecular C-H⋯O hydrogen bonds link molecules into sheets parallel to the (101) plane, forming R4(4)(26) ring motifs.

    Conclusions:

    • The crystal structure of C11H11NO5 is characterized by planar molecules and a specific hydrogen bonding network.
    • The observed sheet structure, stabilized by hydrogen bonds, dictates the supramolecular assembly.
    • This detailed structural information provides a foundation for understanding the compound's physical and chemical properties.