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 |
|---|---|
| Journal | Acta Crystallographica Section C: Structural Chemistry |
| DOIs | |
| Publication status | Published - 2019 Jan 1 |
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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
Cite this
Polymorphic crystals of oxacalix[4]arene with 1,3-alternate conformations of S 4 and C 2 symmetry . / Hori, Akiko; Betsugi, Erina; Ikumura, Yoshinori; Yoza, Kenji.
In: Acta Crystallographica Section C: Structural Chemistry, 01.01.2019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Polymorphic crystals of oxacalix[4]arene with 1,3-alternate conformations of S 4 and C 2 symmetry
AU - Hori, Akiko
AU - Betsugi, Erina
AU - Ikumura, Yoshinori
AU - Yoza, Kenji
PY - 2019/1/1
Y1 - 2019/1/1
N2 - 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.
AB - 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.
KW - calix[4]arene
KW - crystal structure
KW - DFT
KW - oxacalix[4]arene
KW - polymorphs
UR - http://www.scopus.com/inward/record.url?scp=85061494747&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85061494747&partnerID=8YFLogxK
U2 - 10.1107/S2053229619001517
DO - 10.1107/S2053229619001517
M3 - Article
C2 - 30833520
AN - SCOPUS:85061494747
JO - Acta crystallographica. Section C, Structural chemistry
JF - Acta crystallographica. Section C, Structural chemistry
SN - 2053-2296
ER -