Crystal structure and absolute configuration of bromoisotenulin
- 1 January 1974
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 3,p. 223-228
- https://doi.org/10.1039/p29740000223
Abstract
Bromoisotenulin crystallises in the monoclinic space group P21, a= 8·732(3), b= 23·094(6), c= 10·237(5)Å, β= 121·27(10)°, Z= 4, with two independent molecules in the asymmetric unit. Two sets of data were collected: photographic, 2300 reflections, and diffractometer, 1700 reflections. The structure was solved by Patterson and heavy-atom methods, and the diffractometer data refined by full-matrix least-squares to R 0·075. The results confirm the structure (IV) suggested by Herz et al. and supply the unknown stereochemistry and absolute configuration. The carbon skeleton is biogenetically abnormal, a methyl group having migrated from C(4) to C(5). Both five-membered rings are trans-fused to the seven-membered ring. Attention is drawn to an error in the published stereochemistry of the related compound, bromomexicanin E.Keywords
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