The structure of the cyclodextrin complex. XXII. Crystal structures of hexakis(2,6-di-O-methyl)-.ALPHA.-cyclodextrin complexes with 1-propanol and iodine. Evidence for the formation of iodine-host charge-transfer complex.
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Crystal structures of hexakis(2,6-di-<I>O</I>-methyl)-α-cyclodextrin complexes with 1-propanol and iodine were determined by X-ray analysis. Crystals of both complexes are isomorphous and the space group is P2<SUB>1</SUB> with cell dimensions: <I>a</I>=14.136(2), <I>b</I>=10.680(1), <I>c</I>=21.479(2) Å, and β=106.00(1)° for the 1-propanol complex and <I>a</I>=14.124(2), <I>b</I>=10.667(2), <I>c</I>=21.443(3) Å, and β=106.29(1)° for the iodine complex. The structures were solved by the <I>R</I>-map method combined with the rigid-body least-squares technique and refined by the block-diagonal least-squares method to the <I>R</I>-value of 0.058 for the 1-propanol complex and 0.094 for the iodine complex. The host molecules are arranged in a herring-bone fashion to form a typical cage-type packing structure. Both guest molecules are included within the "cage" which is created by the block of both ends of the annular host cavity by adjacent molecules. The 1-propanol molecule is in van der Waals contact with the inside wall of the host cavity, whereas the iodine molecule forms a charge-transfer complex with an O(3)H hydroxyl group of the adjacent host.
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