Crystal structure Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100 K

摘要

The title cassane-type diterpenoid known as pulcherrimin C, C34H36O8·H2O, systematic name 5,6-bis­(benzo­yloxy)-4a-hy­droxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodeca­hydro­phenanthro[3,2-b]furan-4-carb­oxy­lic acid monohydrate, was isolated as a monohydrate from the medicinally important plant Caesalpinia pulcherrima, found in the tropical regions of south and south-east Asia. The mol­ecule is composed of three trans-fused six-membered rings having chair, chair and half-chair conformations, and a five-membered planar furan ring. In the crystal, O—H⋯O hydrogen bonds link mol­ecules into chains parallel to the b axis. Weak C—H⋯π inter­actions are also observed. Hirshfeld surface analysis indicates that the contribution of O⋯H inter­actions towards the total generated Hirshfeld surface is 21.5%.