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

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...

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Bibliographic Details
Published inActa crystallographica. Section C, Structural chemistry Vol. 75; no. Pt 3; p. 265
Main Authors Hori, Akiko, Betsugi, Erina, Ikumura, Yoshinori, Yoza, Kenji
Format Journal Article
LanguageEnglish
Published England 01.03.2019
Subjects
crystal structure
DFT
calixarene
oxacalixarene
polymorphs
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Summary: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 H O , has not been characterized previously by crystallographic methods. It crystallizes from hexane/CH Cl solution to give two polymorphs, i.e. prismatic and block-shaped crystals as twisted 1,3-alternate structures with S and C symmetry, respectively. These were previously suggested as the prefered stable conformations by density functional theory (DFT) calculations.
ISSN:2053-2296
DOI:10.1107/S2053229619001517