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Configuration and conformation of (3S,3aR,4R,7S,7aS)-4-methyl-7-(2-propyl)-2-oxo-2,3,3a,4,5,6,7,7a-octahydro-3-benzofurancarboxylic acid

Adovasio, Victor and Nardelli, Mario and Chelucci, Giorgio Adolfo and Saba, Antonio (1995) Configuration and conformation of (3S,3aR,4R,7S,7aS)-4-methyl-7-(2-propyl)-2-oxo-2,3,3a,4,5,6,7,7a-octahydro-3-benzofurancarboxylic acid. Acta Crystallographica Section C, Vol. 51 (Part 10), p. 2166-2169. ISSN 0108-2701. Article.

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Abstract

The crystal structure determination of the title compound, C13H2004, together with the knowledge of the configuration of the starting menthyl reagent, define both its absolute configuration and that of the menthyl ester from which it is obtained by hydrolysis. The structure of the title compound in the crystal is compared with that obtained for the isolated molecule by molecularmechanics energy minimization. The largest discrepancies are observed for the carboxyl group which, in the crystal, is involved in hydrogen bonding with the same group of an adjacent molecule packed about a twofold axis of the P21212 space group. The conformation of the molecule is discussed.

Item Type:Article
ID Code:980
Status:Published
Refereed:Yes
Uncontrolled Keywords:Experimental study, XRD, crystal structure, molecular structure, heterocyclic oxygen compounds, bicyclic compound, carboxylic acids, lactones, organic compounds
Subjects:Area 03 - Scienze chimiche > CHIM/06 Chimica organica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:International Union of Crystallography
ISSN:0108-2701
Copyright Holders:© 1995 International Union of Crystallography
Publisher Policy:Depositato in conformità con la politica di copyright dell'Editore
Deposited On:18 Aug 2009 10:03

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