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Ethyl (E)-2-cyano-3-(4-methyl-phen-yl)acrylate: a second monoclinic polymorph.

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Acta Crystallographica. Section E, Structure Reports Online
|June 1, 2013
PubMed
Summary

This study details a new crystal structure for C13H13NO2, revealing ethyl group disorder and distinct molecular packing compared to a previously reported polymorph. These findings offer insights into crystallographic variations.

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Area of Science:

  • Crystallography
  • Solid-state chemistry

Background:

  • The compound C13H13NO2 was previously characterized in space group P21/c.
  • Polymorphism in organic compounds can significantly impact material properties.

Purpose of the Study:

  • To characterize a new crystalline form of C13H13NO2.
  • To compare its structural features with a previously reported polymorph.

Main Methods:

  • Single-crystal X-ray diffraction analysis was employed.
  • Analysis of ethyl group disorder and molecular packing was performed.

Main Results:

  • The ethyl group exhibits disorder across two sites with a specific occupancy ratio (0.615:0.385).
  • Distinct C-O-C-C torsion angles were observed (-111.6° and 177.9°) compared to the known polymorph (-167.3°).
  • The title compound forms a 3D structure with ABAB stacking along the c-axis, differing from the a-axis packing of the polymorph.

Conclusions:

  • A novel crystal structure for C13H13NO2 has been determined.
  • Significant differences in ethyl group conformation and crystal packing exist between this form and the previously reported polymorph.
  • This work contributes to understanding crystallographic diversity in organic molecules.