Molecular and crystal structure of the 1 : 1 complex of adamantanone with beta-cyclodextrin

A 1:1 inclusion complex of adamantanone with beta-cyclodextrin (beta-CyD) h as been crystallized and its structure determined by single crystal X-ray m ethods. This complex crystallizes in space group P2(1), Z = 4, Dc = 1.25 g/ cm(3), a = 15.428(5), b = 32.545(5), c = 15.437(5)Angstrom, beta = 103.56(2 )degrees. The structure was solved by a Patterson search and was refined on F-2 for all reflections to a final value of R(F) = 0.116 for 6306 reflecti ons with I > 2 sigma(I). The beta-CyD molecules follows the screw channel m ode of packing. Guests are disordered in three well-defined regions inside the CyD cavities, while water molecules surround the CyD.