Crystal structure and Hirshfeld surface analysis of pulcherrin J.

Acta Crystallogr E Crystallogr Commun

H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.

Published: October 2017

The title compound, CHO [systematic name (4a,5,6a,7,11a,11b)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophen-anthro[3,2-]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally important (.). The crystal structure of pulcherrin J shows it to be composed of a central core of three -fused cyclo-hexane rings and a near planar five-membered furan ring, along with an axially oriented cinnamate moiety and an -hydroxy substituent attached at positions 4a and 5 of the steroid ring system, respectively. The absolute structure was established with the use of Cu α radiation. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds to generate [100] (8) chains. Hirshfeld surface analysis indicates that the most significant contacts in packing are H⋯H (67.5%), followed by C⋯H (19.6%) and H⋯O (12.9%).

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5730321PMC
http://dx.doi.org/10.1107/S2056989017011239DOI Listing

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