Crystal structures of mono-, di-, and tri(p-tert-butyl)-thiacalix[4]arenes: Dimeric self-inclusion behavior

Chizuko Kabuto, Yutaka Higuchi, Tomohiro Niimi, Fumio Hamada, Nobuhiko Iki, Naoya Morohashi, Sotaro Miyano

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)


X-Ray crystal structures of the mono-, di-, and tri(p-tert-butyl)-substituted thiacalix[4]arenes (TC4As; 1, 2, and 3, respectively) have been determined. TC4As 1-3 adopt a cone conformation and form dimeric self-inclusion units in such a manner that phenol moieties are inserted into the cavity of each molecule. In all the crystal structures of 1-3, lateral face-to-face interactions exist between the phenol rings that do not bear a tert-butyl substituent, and seemingly, this molecular assembly stabilizes the formation of self-inclusion. TC4As 1 and 2 adopt a cone conformation with C2 symmetry, leading to the formation of rim-to-rim intermolecular hydrogen bonds so as to link the dimeric units up and down. On the other hand, 3 adopts a regular cone conformation with C 4 symmetry to form cyclic hydrogen bonds within the rim part of TC4A.

Original languageEnglish
Pages (from-to)89-98
Number of pages10
JournalJournal of Inclusion Phenomena
Issue number1-2
Publication statusPublished - 2002


  • Dimeric self-inclusion
  • Molecular assembly
  • Thiacalix[4]arenes
  • X-ray structure

ASJC Scopus subject areas

  • Food Science
  • Chemistry(all)
  • Condensed Matter Physics


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