Crystal and molecular structure of deca-O-acetyl-l-galacto-l-gulo-decitol

✍ Scribed by Peter Köll; Jürgen Kopf; Martina Morf; Bärbel Zimmer; John S. Brimacombe

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 612 KB
• Volume: 238
• Category: Article
• ISSN: 0008-6215
• DOI: 10.1016/0008-6215(93)87022-k

✦ Synopsis

Decitols occur as 64 enantiomeric pairs and 8 meso forms, so that 72 diastereomers have to be considered in defining the basic conformational features of these compounds. Racemates usually behave differently in the crystalline state, so that at least 120 crystal structures have to be taken into account. Until now, only one of these structures was known'. The same considerations apply to simple derivatives of decitols, such as the deca-acetates. As a first example, the solid-state structure of the title compound l*, which is less correctly named "o-gluco-ngalucto"-decitol deca-acetate, was determined by X-ray crystallography.

The relevant crystallographic data for 1 are given in Table I. The structure was solved by direct methods in the usual way with the help of the programs SHELXS903 and SHELX764.

All heavy atoms were refined. Hydrogens were introduced at calculated positions. The final fractional co-ordinates of C and 0 atoms in 1, together with equivalent thermal parameters, are listed in Table II*. A perspective view (SCHAKAL& plot) of 1 is presented in Fig. 1, together with the numbering scheme.