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The crystal and molecular structure of threitol

✍ Scribed by Jürgen Kopf; Martina Morf; Bärbel Zimmer; Erhard T.K. Haupt; Otto Jarchow; Peter Köll

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
661 KB
Volume
247
Category
Article
ISSN
0008-6215

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✦ Synopsis

The structure of threitol, C4H100,, was determined on a crystal of r=threitol at 293 K. This investigation covers also the racemate, because threitol is one of the rare examples that crystallizes as a ~nglomemte of the pure enantiomers. In di~~eement with a recent publication [Jeffrey and Huang,

Ca~ydr.

Res., 223 (1992) H-18], the space group of L-tbreitol is PJ, with nine mole&es in a unit cell of a --17.55.6(l), c = 487.90) pm. Crystals of threitol are found as twins by merohedry with a twofold twin operation. The asymmetric unit consists of three crystallographically independent, but chemically equivalent molecules. The final ~nventional R factor is 0.032 for all 3628 symmetry-independent refiedions. The molecules have the straight carbon-chain conformation, but do not show C, symmetry as was claimed previously. This fact was confirmed by solid state 13C CP/MAS NMR experiments.

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