Crystal and molecular structure of (+)-decursinol determined by single-crystal X-ray diffraction.

The crystal and molecular structure of (+)-decursinol (C14H14O4) at 293 K was studied using single-crystal X-ray diffraction. The crystal structure was determined to be orthorhombic, belonging to space group P212121-D24 (No. 19), with unit cell parameters a = 11.4324(2) Å, b = 6.9022(2) Å, c = 45.0687(7) Å, α = β = γ = 90°, and Z = 12. The crystal structure contains three independent molecules of decursinol (designated as A, B, and C) in the asymmetric unit (Z' = 3). Within the structure, three O-H…O and four C-H…O hydrogen bonds are present. These seven hydrogen bonds, together with π-π interactions between decursinol molecules along the b-axis, serve as the main intermolecular forces. Ultimately, the crystal is stabilised by van der Waals interactions among four packing motifs, each composed of three decursinol molecules. The molecular point group of (+)-decursinol was identified as the lowest-symmetry point group 1-C1.