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Conformation of 4-thio-l-lyxono-1,4-lactone in solution and in the crystalline state

✍ Scribed by Oscar Varela; Patricia A. Zunszain; Daniel O. Cicero; Ricardo F. Baggio; Daniel R. Vega; María T. Garland

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
500 KB
Volume
280
Category
Article
ISSN
0008-6215

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✦ Synopsis

The conformation in 2H20 of 4-thio-L-lyxono-l,4-1actone (1) was studied by nuclear magnetic resonance spec~oscopy, by means of homonuclear (J]a,IH) and heteronuclear (Jl.,13c) coupling constants. The couplings were directly measured by a two-dimensional heteronucleus-coupled to~ hetero-half-filtered proton-proton correlation (HETLOC) experiment, which does not require S3C isotopic enrichment. In solution, the thiolactone ring of I adopts preferentially the E 3 conformation, and its hydroxymethyl group populates mainly the gt rotamer. The X-ray diffraction data of a single crystal of 1 indicates that also in the solid state the thiolactone ring adopts an E 3 conformation, with a puckering somewhat larger than that observed for aldono-l,4-1actones and furanose rings. The molecules are linked by hydrogen bonds, which form chains. Particularly, 0-5 is fully engaged as donor and acceptor in hydrogen bonding and the rotameric conformation of the hydroxymethyl group of 1 is f'Lxed in the tg form.

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