Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 70, Part 1 (February 2014)


crystal engineering



Acta Cryst. (2014). B70, 126-131    [ doi:10.1107/S2052520613031727 ]

Solvent-guest control of two extremely similar tetrahydrofuran inclusion structures

J. Gao, M. M. Bhadbhade and R. Bishop

Abstract: Racemic 2,4,6,8-tetracarbomethoxybicyclo[3.3.0]octa-2,6-diene-3,7-diol, C16H18O10 (1), was known previously to yield two solvent-free polymorphs and also a clathrate inclusion crystal form. Crystallization of (1) yields two inclusion compounds containing tetrahydrofuran (THF): (1)4·THF is obtained from a mixture of THF and methanol, whereas (1)2·THF is obtained from pure THF. The X-ray crystal structures reveal that the two compounds are extremely similar and that their host arrangements are essentially identical. They differ, however, in the proportion, orientation and host-guest interaction of the included THF molecules. The disordered guest molecules in (1)4·THF are oriented along the guest channel direction, whereas in (1)2·THF they lie across the channel. This unusual solvent-guest control of inclusion structures has implications relating to the formation of polymorphic structures and other competing crystal forms.

Keywords: solvent-guest; inclusion compounds; clathrate crystal; polymorphism.


pdfdisplay filedownload file

Portable Document Format (PDF) file
[ doi:10.1107/S2052520613031727/bi5023sup4.pdf ]
Details of the refinement of the disordered THF molecules, and of the SQUEEZE procedure


Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster