Crystal and molecular structure of jatrophane diterpenoid (2R,3R,4S,5R,7S,8S,9S,13S,14S,15R)-2,3,8,9-tetraacetoxy-5,14-bis(benzoyloxy)-15-hydroxy-7-(isobutanoyloxy)jatropha-6(17),11(E)-diene

Abstract

The structure of the jatrophane diterpenoid (ES2), C46H56O15, has orthorhombic (P212121) symmetry. The absolute configuration in the crystal has been determined as 2R,3R,4S,5R,7S,8S,9S,13S,14S,15R [the Flack parameter is −0.06 (11)]. The molecular structure features intramolecular O—H...O and C—H...O hydrogen bonding. In the crystal, C—H...O hydrogen bonds link the molecules into supramolecular columns parallel to the a axis. One of the acetoxy substituents is disordered over two orientations in a 0.826 (8):0.174 (8) ratio.

Keywords

• crystal structure
• hydrogen bonding
• jatrophane diterpene