Crystal structure of the dimeric beta-cyclodextrin complex with 1,12-dodecanediol |
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Authors: | Bojinova Tzvetana Gornitzka Heinz Lauth-de Viguerie Nancy Rico-Lattes Isabelle |
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Institution: | Laboratoire des Interactions Moléculaires et Réactivité Chimique et Photochimique (UMR 5623), Batiment 2R1, Université Paul Sabatier, 118 route de Narbonne, F-31062 Toulouse, France. |
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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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Keywords: | β-Cyclodextrin 1 12-Dodecanediol Inclusion complexes X-ray structures [3]Pseudorotaxane |
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