Abstract
Deoxycholic acid (C24H40O4, M r =392.58) and phenylacetylene (C8H6, M r =102.14) form a 2:1 inclusion compound which crystallizes in space groupP212121 witha=25.542(6),b=13.662(5),c=7.227(2) A,Z=4. The finalR is 0.071 for 2168 observed reflections withI>1.5σ(I). The crystal packing is characterized by an assembly of antiparallel pleated bilayers of deoxycholic acid molecules which leave empty channels running alongc. Phenylacetylene molecules are accommodated within the cavities in an ordered fashion and are very probably arranged in only one orientation, which was determined by means of Van der Waals energy calculations. Atoms of deoxycholic acid belonging to ring A and to the side-chain are engaged in binding interactions with the guest molecule. The arrangement of the guest molecules supports the experimental results of γ irradiation, which show a failure of the phenylacetylene molecules to undergo inclusion polymerization.
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