β-Cyclodextrin dimethylformamide 12.5 hydrate: a deeper insight into β-cyclodextrin crystal packing

The structure of a 1:1 β-cyclodextrin-dimethylformamide hydrated complex has been determined from single-crystal X-ray diffraction data. A complete study of the structure is presented herein, including invariom refinement and interaction energy calculations. The structure has unit-cell parameters that are different from those of other β-cyclodextrin complexes crystallizing in the same space group, but exhibits the known herringbone packing type. A structural comparison of these complexes has been carried out with XPac in order to understand the origin of the differences in packing and unit-cell parameters. The results show that the differences are most likely ascribed to variations in hydration and in the hydrogen-bonded network.