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Reliability of assigning OH ⋯ O hydrogen bonds to short intermolecular O ⋯ O separations in cyclodextrin and oligosaccharide crystal structures

✍ Scribed by Thomas Steiner; Wolfram Saenger

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 800 KB
Volume: 259
Category: Article
ISSN: 0008-6215
DOI: 10.1016/0008-6215(94)84192-6

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✦ Synopsis

The statistical relation between intermolecular 0 . . . 0 separations and the occurrence of hydrogen bonding is described for six high-resolution neutron crystal structures of vclomalto-oligosaccharide (cyclodextrin) complexes. All 0 * * -0 contacts shorter than 3.0 A are actually associated with hy$rogen bonds. Van der Waais 0 . . . 0 contacts without a hydrogen bond occur beyond 3.0 A; in the interval 3.1 to 3.2 A, they comprise 15%, and in the interval 3.2 to 3.3 A over 30%, of the contacts. For 0 . . . 0 separations > 3.6 A, no hydrogen bonds are observed. A procedure is suggested as to how hydrogen bonds can be assigned to intermolecular 0 . . . 0 contacts in cyclodextrin crystal structures with a low risk of error; this includes the identification of certain patterns of three-center hydrogen bonds. The results are also valid for linear malto-oligosaccharides. ' Author for correspondence. * Topography of Cyclodextrin Inclusion Complexes, Part 32. For Part 31, see K. GeBler, Th. Steiner, G.

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