Intermolecular Interactions Drive the Unusual Co-Crystallization of Different Calix[4]arene Conformations

Dominic Taylor, Irene Ling, Filipe Vilela, Scott J. Dalgarno

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Abstract

Crystallization of 5,17-dibromo-11,27,23,25-tetraone-26,28-dipropoxycalix[4]arene results in the rare observation of two different calix[4]arene conformations (partial cone and 1,3-alternate) co-crystallized within the same single crystal X-ray structure. Analysis using 1 H and 13 C NMR spectroscopy revealed that only a single conformation (the cone) was present in solution, and in contrast to the structures of other reported calix[4]arenes and calix[4]quinones, both conformations of the compound present in this crystal structure have a “pinched” shape, drastically reducing Br-Br separation and associated cavity sizes.

Original languageEnglish
Article number250
JournalCrystals
Volume12
Issue number2
DOIs
Publication statusPublished - 12 Feb 2022

Keywords

  • Calix[4]quinone
  • Conformation
  • Crystal structure

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

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