Crystal structure and Hirshfeld surface analysis of pulcherrin J.

ABSTRACT: The title compound, C₂₉H₃₆O₄ [systematic name (4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophen-anthro[3,2-b]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally important Caesalpinia pulcherrima (L.). The crystal structure of pulcherrin J shows it to be composed of a central core of three trans-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 K? radiation. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds to generate [100] C(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%).

SUBMITTER: Ogbeide KO 

PROVIDER: S-EPMC5730321 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature