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 language | English |
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Pages (from-to) | 265-270 |
Number of pages | 6 |
Journal | Acta Crystallographica Section C: Structural Chemistry |
Volume | 75 |
DOIs | |
Publication status | Published - 2019 |
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