K. Harata
Aug 1, 1976
Citations
0
Influential Citations
50
Citations
Journal
Bulletin of the Chemical Society of Japan
Abstract
The crystal structure of the α-cyclodextrin-sodium benzenesulfonate complex, which has a channel-type structure, was determined by X-ray analysis. The crystals were orthorhombic with the space group of P21212, cell dimensions of a=21.832(3), b=16.529(2), and c=8.356(1) A, and Z=2. The structure was determined on the basis of 2894 diffractometer data and refined by the block-diagonal least-squares methods to the final R-value of 0.069. The benzenesulfonate anion is arranged in the channel which is formed by the stack of α-cyclodextrin rings along the c axis. The benzene ring is located in the cavity, while the sulfonato group is hydrogen-bonded to the primary hydroxyl groups of the adjacent α-cyclodextrin molecule. The space outside the channel is filled with water molecules and sodium ions, and the hydrogen-bonding network is formed. The energy of the complex formation was calculated for two possible structures of the 1 : 1 complex in an aqueous solution.