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

Autor:	Giorgio Chelucci, Antonio Saba, Mario Nardelli, Victor Adovasio
Rok vydání:	1995
Předmět:	chemistry.chemical_classification Bicyclic molecule Chemistry Hydrogen bond Stereochemistry Absolute configuration General Medicine Crystal structure General Biochemistry Genetics and Molecular Biology CHIM/06 Chimica organica Crystal Reagent Molecule Lactone
Zdroj:	Acta Crystallographica Section C Crystal Structure Communications. 51:2166-2169
ISSN:	0108-2701
DOI:	10.1107/s0108270195005361
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4fa2fba762ac914169d93260609c2dd https://doi.org/10.1107/s0108270195005361 Zobrazit plný text záznamu Plný text