Crystal structure of the dimeric β-cyclodextrin complex with 1,12-dodecanediol Original Research Article

The structure of the complex of β-cyclodextrin (β-CD) with 1,12-dodecanediol has been determined at 173 K and refined to a final R=0.0615 based on 22,386 independent reflections. The complex crystallizes in the triclinic space group P1̄ with a=17.926(4), b=15.399(3), c=15.416(3) Å, α=103.425(4), β=113.404(4), γ=98.858(4)°, Dc=1.362 Mg cm−3 and V=3651.4(13) Å3 for Z=1. One molecule of the diol is located as a guest in the hydrophobic cavity of a β-CD-dimer, forming a [3]pseudorotaxane. The guest molecule shows a disorder over two positions. The hydroxyl groups of the diol emerge from the primary faces of the β-CD dimer and form several hydrogen bonds with water molecules lying in the interstitial space, similarly to dimeric complexes of β-CD with other α,ω-bifunctional guests.