Abstract
X-Ray crystal-structure analysis of deacetylcascarillin acetal iodoacetate has established the constitution and absolute stereochemistry of cascarillin, the diterpenoid bitter principle of cascarilla bark. Crystals of the iodoacetate are orthorhombic, of space group P212121, with four molecules of C22H29IO6 in a unit cell of dimensions a= 13·46, b= 21·26, c= 7·80 Å. Phase determination was based initially on the iodine atom, and Fourier and least-squares methods were used for the determination of the atomic parameters. The final value of the discrepancy R over 964 independent reflexions is 18·5%.
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