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

Autor:	Kenji Yoza, Akiko Hori, Erina Betsugi, Yoshinori Ikumura
Rok vydání:	2019
Předmět:	Chemistry Aromaticity Crystal structure Polymorphic Crystals 010402 general chemistry 010403 inorganic & nuclear chemistry Condensed Matter Physics Ring (chemistry) 01 natural sciences 0104 chemical sciences Inorganic Chemistry Hexane chemistry.chemical_compound Crystallography Materials Chemistry Density functional theory Physical and Theoretical Chemistry Symmetry (geometry)
Zdroj:	Acta Crystallographica Section C Structural Chemistry. 75:265-270
ISSN:	2053-2296
DOI:	10.1107/s2053229619001517
Popis:	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, C24H16O4, has not been characterized previously by crystallographic methods. It crystallizes from hexane/CH2Cl2 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a410c617bbc0183084c92a1f92b4038d https://doi.org/10.1107/s2053229619001517 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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