Crystal structure of the 2:1 inclusion compound between deoxycholic acid and quadricyclane

The 2:1 inclusion compound formed between deoxycholic acid (C₂₄H₄₀O₄,M_r=392.58) and quadricyclane (C₇H₈,M_r=92.14) crystallizes in space groupP2₁2₁2₁ witha=27.150(7),b=13.359(3),c=14.161(4) Å,Z=4. The structure was refined toR=0.08₆ andR_w=0.08₈ for 2079 observed reflections withI>2.5(I). The crystal packing is very similar to that found in the norbornadiene-deoxycholic acid inclusion compound and is characterized by an assembly of antiparallel pleated bilayers, formed by molecules of deoxycholic acid held together through hydrogen bonds. Quadricyclane occupies approximately the same position of norbornadiene and its atoms give rise to good van der Waals interactions with some methyl groups of deoxycholic acid.Supplementary Data relating to the article are deposited with the British Library as Supplementary Publication No. SUP 82006 (14) pages. To obtain copies, see page ii of this issue.