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4-(2-Chloro-ethoxy)phthalonitrile.

Xin Huang1, Mingfu Li, Xiangmei Lin

  • 1Institute of Animal and Plant Quarantine, Chinese Academy of Inspection and Quarantine, Beijing, 100029, People's Republic of China.

Acta Crystallographica. Section E, Structure Reports Online
|May 18, 2011
PubMed
Summary
This summary is machine-generated.

Structural analysis of the title compound C(10)H(7)ClN(2)O reveals disorder in the chloroethoxy group. The oxygen and carbon atoms are disordered over two positions, with the major component at 0.54 occupancy.

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Area of Science:

  • Crystallography
  • Organic Chemistry
  • Materials Science

Background:

  • Crystallographic studies are essential for understanding molecular structure and properties.
  • Disorder in crystal structures can significantly impact physical and chemical behavior.
  • The title compound, C(10)H(7)ClN(2)O, presents an interesting case for structural investigation.

Purpose of the Study:

  • To elucidate the precise crystal structure of the title compound C(10)H(7)ClN(2)O.
  • To characterize the nature and extent of atomic disorder within the molecule.
  • To provide foundational data for potential applications or further chemical studies.

Main Methods:

  • Single-crystal X-ray diffraction was employed to collect diffraction data.
  • The crystal structure was solved and refined using standard crystallographic software.
  • Disorder modeling was implemented to accurately describe the observed atomic positions.

Main Results:

  • The crystal structure of C(10)H(7)ClN(2)O was determined.
  • Significant positional disorder was identified in the chloroethoxy group, affecting the O and C atoms.
  • The major component of this disorder was refined to an occupancy factor of 0.54(2).

Conclusions:

  • The title compound exhibits notable structural disorder in its chloroethoxy substituent.
  • This disorder has implications for the compound's packing, intermolecular interactions, and potentially its reactivity.
  • Further investigations may be warranted to explore the consequences of this observed disorder.