A high-pressure polymorph of propionamide from in situ high-pressure crystallisation from solution

Francesca P. A. Fabbiani*, Colin R. Pulham, John E. Warren

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The structure of a high-pressure polymorph of propionamide is reported from synchrotron single-crystal X-ray diffraction data. The polymorph was obtained by in situ high-pressure crystallisation from solution in a diamond-anvil cell at 0.9 GPa; its structure is 23% denser than that of the ambient-pressure polymorph at STP. PIXEL lattice and dimer energies calculations indicate that the ambient-and high-pressure polymorphs are energetically competitive. Together with acetamide and formamide, this is the third high-pressure polymorph of an aliphatic amide crystallising as a Z'=2 structure; the H-bonded network is however significantly different from the ones reported for the other two compounds. This study highlights the power of in situ high-pressure crystallisation techniques for accessing novel polymorphic forms of molecular compounds.

Original languageEnglish
Pages (from-to)667-675
Number of pages9
JournalZeitschrift für Kristallographie
Volume229
Issue number9
Early online date23 Jul 2014
DOIs
Publication statusPublished - Sep 2014

Keywords

  • crystallisation
  • high pressure
  • molecular compounds
  • polymorphism
  • CRYSTAL-STRUCTURE PREDICTION
  • HYDROGEN-BOND PATTERNS
  • ASYMMETRIC UNIT
  • SINGLE-CRYSTAL
  • INTERMOLECULAR INTERACTIONS
  • ORTHORHOMBIC ACETAMIDE
  • MOLECULAR-CRYSTALS
  • MULTIPLE MOLECULES
  • ORGANIC-CRYSTALS
  • CRYSTALLOGRAPHY

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