The 2:1 inclusion complex formed between deoxycholic acid (C24H40O4, Mr=392.58) and thiocamphenilone (C9H14S, Mr=154.28) crystallizes in the space group P21212 with a=13.738(2), b=27.203(4), c=7.189(1) Å and Z=4. The structure was refined to R=0.158 and Rw=0.195 for 1649 observed reflections with |Fo|≥3.0σ|Fo|. 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.
- crystal structure
- Deoxycholic acid
- potential energy calculations
ASJC Scopus subject areas
- Condensed Matter Physics