ABSTRACT
We describe here a hierarchical prediction process for crystal structures of inclusion compounds of cholic acid through a right-handed 21 helical assembly. This helical assembly is predictable from the distribution of three hydroxyl groups on the steroidal skeleton and can be regarded as the inherent structural unit of cholic acid. Subsequently, the carboxyl group of the side chain links neighboring 21 helical assemblies by means of the various hydrogen-bonding arrangements to form the corresponding structural motifs. These motifs can be built up more diversely using various guest molecules.
Acknowledgments
This work was supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Science, Sports, and Culture, Japan.