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Acta Crystallographica. Section E, Structure Reports Online
|November 6, 2012
PubMed
Summary

This study details the crystal structure of a C(16)H(12)O(4) compound. Its molecules exhibit near-planar geometry and form slipped pi-stacks in a unique columnar and herringbone crystal arrangement.

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Area of Science:

  • Crystallography
  • Solid-state chemistry
  • Molecular structure analysis

Background:

  • Understanding molecular packing is crucial for predicting material properties.
  • C(16)H(12)O(4) is a compound whose solid-state behavior warrants detailed investigation.

Purpose of the Study:

  • To elucidate the crystal structure and molecular arrangement of the title compound C(16)H(12)O(4).
  • To analyze the conformation and packing motifs of the independent molecules within the crystal lattice.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the crystal structure.
  • Analysis of crystallographic data including bond lengths, bond angles, torsion angles, and intermolecular distances.

Main Results:

  • The asymmetric unit contains two independent, nearly planar molecules of C(16)H(12)O(4), related by a crystallographic inversion center.
  • Molecules adopt a conformation with C(methyl)-O bonds aligned along the molecular short axis, indicated by C-C-O-C torsion angles near 180°.
  • Crystal packing features slipped pi-stacks along the b-axis, forming two distinct types of columns with inter-planar distances of 3.493(3) Å and 3.451(2) Å.

Conclusions:

  • The study provides a detailed description of the molecular conformation and crystal packing of C(16)H(12)O(4).
  • The observed slipped pi-stacking and columnar arrangement suggest potential for interesting electronic or optical properties.