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PubMed · 12668098

Crystal structure of the dimeric beta-cyclodextrin complex with 1,12-dodecanediol.

Tzvetana Bojinova·Heinz Gornitzka·Nancy Lauth-de Viguerie·Isabelle Rico-Lattes
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Abstract

The structure of the complex of beta-cyclodextrin (beta-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 P1; with a=17.926(4), b=15.399(3), c=15.416(3) A, alpha=103.425(4), beta=113.404(4), gamma=98.858(4) degrees, D(c)=1.362 Mg cm(-3) and V=3651.4(13) A(3) for Z=1. One molecule of the diol is located as a guest in the hydrophobic cavity of a beta-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 beta-CD dimer and form several hydrogen bonds with water molecules lying in the interstitial space, similarly to dimeric complexes of beta-CD with other alpha,omega-bifunctional guests.

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AlcoholsAlkanesCrystallography, X-RayCyclodextrinsDimerizationHydrogen BondingMolecular StructureWaterbeta-CyclodextrinsJournal ArticleResearch Support, Non-U.S. Gov't

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Tzvetana Bojinova, Heinz Gornitzka, Nancy Lauth-de Viguerie, Isabelle Rico-Lattes. 2003-04-04. Crystal structure of the dimeric beta-cyclodextrin complex with 1,12-dodecanediol.. https://doi.org/10.1016/s0008-6215(03)00013-2

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