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4,6-Dinitro-pyrogallol.

Christian Neis1, Günter J Merten, Kaspar Hegetschweiler

  • 1Fachrichtung Chemie, Universität des Saarlandes, Postfach 151150, D-66041 Saarbrücken, Germany.

Acta Crystallographica. Section E, Structure Reports Online
|March 14, 2012
PubMed
Summary
This summary is machine-generated.

This study details the molecular structure of C(6)H(4)N(2)O(7), revealing specific nitro group tilts and extensive hydrogen bonding. Crystal packing analysis identified short oxygen-oxygen distances between nitro groups.

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Area of Science:

  • Crystallography
  • Organic Chemistry
  • Molecular Structure

Background:

  • Understanding the precise arrangement of atoms and intermolecular forces is crucial in organic chemistry.
  • Detailed structural analysis provides insights into chemical properties and reactivity.

Purpose of the Study:

  • To elucidate the crystal structure of the molecule C(6)H(4)N(2)O(7).
  • To investigate the spatial orientation of nitro groups and the role of hydroxyl groups in hydrogen bonding.
  • To analyze intermolecular interactions within the crystal lattice.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
  • Analysis of bond lengths, bond angles, and hydrogen bonding networks.

Main Results:

  • The nitro groups are tilted at 11.2° and 10.9° relative to the aromatic ring.
  • All three hydroxyl groups participate in bifurcated intra- and intermolecular hydrogen bonds.
  • Short O⋯O distances (2.823 Å) were observed between nitro group oxygen atoms in the crystal packing.

Conclusions:

  • The structural data provides a detailed understanding of the molecule's conformation and intermolecular interactions.
  • The observed hydrogen bonding and short O⋯O distances likely influence the molecule's stability and reactivity.
  • This study contributes to the knowledge of nitroaromatic compounds and their solid-state behavior.