Polymorphic crystals of oxacalix[4]arene with 1,3-alternate conformations of S 4 and C 2 symmetry

Akiko Hori, Erina Betsugi, Yoshinori Ikumura, Kenji Yoza

Research output: Contribution to journalArticle

Abstract

Calix[4]arene and oxacalix[4]arene derivatives have eight possible conformations in the up and down directions of their four aromatic rings from the mean plane of a bridged central ring, the conformations of which determine the functionality of the host frameworks. Despite being a known compound for five decades, oxacalix[4]arene, C 24 H 16 O 4 , has not been characterized previously by crystallographic methods. It crystallizes from hexane/CH 2 Cl 2 solution to give two polymorphs, i.e. prismatic and block-shaped crystals as twisted 1,3-alternate structures with S 4 and C 2 symmetry, respectively. These were previously suggested as the prefered stable conformations by density functional theory (DFT) calculations.

Original languageEnglish
JournalActa Crystallographica Section C: Structural Chemistry
DOIs
Publication statusPublished - 2019 Jan 1

Keywords

  • calix[4]arene
  • crystal structure
  • DFT
  • oxacalix[4]arene
  • polymorphs

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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