Structure Reactivity Correlation in Inclusion Complexes: Deoxycholic Acid-Thiocamphenilone

The 2:1 inclusion complex formed between deoxycholic acid $(C_{24}H_{40}O_4, M_r = 392.58)$ and thiocamphenilone $(C_9H_{14}S, M_r = 154.28)$ crystallizes in the space group $P2_12_12$ with a=13.738(2), b=27.203(4), $c=7.189(1) \AA$ and Z=4. The structure was refined to R=0.158 and $R_w = 0.195$ for 1649 observed reflections with $|F_0 |\geq 3.0 \sigma|F_0 |$. The crystal structure is characterized by an assembly of anti-parallel pleated bilayers, formed by molecules of deoxycholic acid held together through hydrogen bonds. The guest thiocamphenilone occupies the crystallographic two-fold axis and is disordered. The orientation of the guest molecule obtained from crystallographic data is consistent with the results obtained from the potential energy calculations