Acta Crystallographica Section B

Structural Science

Volume 56, Part 6 (December 2000)

Acta Cryst. (2000). B56, 1094-1102 [doi:10.1107/S0108768100012805]

Selective solvent inclusion as a tool for mapping molecular properties in crystal structures: a diethylstilbestrol example

C. H. Görbitz and H.-P. Hersleth

Abstract: Useful information about hydrogen bonding, the preferred modes of hydrophobic interaction and conformational preferences of a specific molecule can be obtained from cocrystallization of the solute with a selected series of solvent molecules. This method is used in a study of nine different crystal structures of diethylstilbestrol (DES) solvates. It is shown that solvent inclusion results not only in stronger hydrogen bonds, but usually also in a larger number of favorable C-H [bold pi] interactions between DES molecules. Furthermore, solvent molecules such as DMSO, DMF, acetonitrile and acetone demonstrate important hydrogen-bond donating properties in addition to their more familiar role as hydrogen-bond acceptors. Molecular conformations in the crystal structures compare favorably with results from molecular mechanics calculations.

Online 1 December 2000


	Structure factor file (CIF format) (504.3 kbytes) Contains datablock sacn

	Structure factor file (CIF format) (442.6 kbytes) Contains datablock sdmso

	Structure factor file (CIF format) (451.0 kbytes) Contains datablock sdmfam

	Structure factor file (CIF format) (383.0 kbytes) Contains datablock sace

	Structure factor file (CIF format) (292.2 kbytes) Contains datablock s2p2

	Structure factor file (CIF format) (164.2 kbytes) Contains datablock stbu

	Structure factor file (CIF format) (486.6 kbytes) Contains datablock setol

	Structure factor file (CIF format) (307.5 kbytes) Contains datablock s1pb

	Structure factor file (CIF format) (412.2 kbytes) Contains datablock smeoh

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