The crystal structure of a stable benzocyclobutene. II. 2,7-Di-t-butyl-10,10,11,11-tetracyano-4,5,9,12-tetraphenyltetracyclo[6.4.0.03,6.09,12]dodeca-1(8),2,4,6-tetraene.
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概要
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As the first step in the investigation of the reaction mechanism of a benzocyclobutene derivatives, the title compound has been determined by the X-ray diffraction method. The crystals are monoclinic; space group P2<SUB>1</SUB>/n; <I>a</I>=28.117(3), <I>b</I>=11.148(1), <I>c</I>=13.167(1) Å, and β=97.26(1)°. The asymmetric unit contains one molecule of the title compound and acetonitrile. The structure was solved by the direct method and refined by the block-diagonal least-squares method to a final <I>R</I> factor of 0.088 for 5456 observed reflections. The molecular framework consists of a planar ten-membered ring from benzodicyclobutene and a slightly folded four-membered ring formed by the addition of tetracyanoethylene (TCNE). Calculation has been undertaken for the non-bonded interaction energy of possible modes of approach between benzodicyclobutene and TCNE. The results are in qualitative agreement with the folding of the four-membered ring.
- 公益社団法人 日本化学会の論文
著者
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Sasada Yoshio
Laboratory of Chemistry for Natural Products, Faculty of Science, Tokyo Institute of Technology
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Shimanouchi Hirotaka
Laboratory of Chemistry for Natural Products, Tokyo Institute of Technology
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Tsukada Harumichi
Laboratory of Chemistry for Natural Products, Tokyo Institute of Technology
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