Abstract
The structure of the 4-chloro-2-methylphenoxyacetic acid (MCPA) inclusion compound in β-Cyclodextrin (β-CD) has been investigated by X-ray crystallography. The inclusion complex crystallizes in the P21 space group with unit cell dimensions a = 15.860(2) A, b = 24.275 (5) A, c = 19.334(6) A and β = 108.80(3)°. Its asymmetric unit contains two β-CD molecules which host two disordered MCPA guest molecules (2:2 host:guest stoichiometry) occupying overall five sites. It also contains 16.13 water molecules distributed over 36 sites. One water molecule is entrapped inside the dimeric cavity, forming a hydrogen bond with the chlorine atom of a guest. The two complexes of the asymmetric unit are located alongside and they form head-to-head dimers with the symmetry related complexes by the 2-fold screw axis (b-axis). The dimers form channels developed along the a-axis.
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