Conformational analysis of dioxa[2.2]orthocyclophanes

Conformations of dioxa[2.2]orthocyclophanes (5,8-dihydro-1,4-dibenzo[b,f]dioxocine) were examined by theoretical calculations and X-ray crystallographic analysis. In the crystalline state a twist boat form was observed, which is identical to the structure predicted both by molecular mechanics and mo...

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Bibliographic Details
Published in:Tetrahedron 1998-10, Vol.54 (44), p.13495-13504
Main Authors: Kurebayashi, Hirotaka, Mine, Takakiyo, Harada, Kanae, Usui, Shuji, Okajima, Toshiya, Fukazawa, Yoshimasa
Format: Article
Language:English
Subjects:
Conformation
Cyclophanes
Molecular mechanics
X-ray crystal structure
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Summary:Conformations of dioxa[2.2]orthocyclophanes (5,8-dihydro-1,4-dibenzo[b,f]dioxocine) were examined by theoretical calculations and X-ray crystallographic analysis. In the crystalline state a twist boat form was observed, which is identical to the structure predicted both by molecular mechanics and molecular orbital calculations. By contrast, an unique screw conformation was observed in a cyclophane having two dioxa[2.2]orthocyclophane units within the molecule in the crystalline state. Conformations of dioxa[2.2]orthocyclophanes (5,8-dihydro-1,4-dibenzo[b,f]dioxocine) were examined by the theoretical calculation and X-ray crystallographic analysis.
ISSN:0040-4020
1464-5416
DOI:10.1016/S0040-4020(98)00830-8