Molecular structure of novel derivative of bicyclo [3.3.1] non-3-ene-2-one: Experimental and theoretical study

Autor:	Federico Jiménez-Cruz, Héctor Ríos-Olivares, José Luis García-Gutiérrez, Lubanski Fragoza-Mar, Rodolfo Carreón-Sánchez
Rok vydání:	2013
Předmět:	Bicyclic molecule Aryl Organic Chemistry Carbon-13 NMR Ring (chemistry) Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound chemistry Cyclohexenone Computational chemistry Molecule Spectroscopy Ene reaction Derivative (chemistry)
Zdroj:	Journal of Molecular Structure. 1047:332-337
ISSN:	0022-2860
DOI:	10.1016/j.molstruc.2013.05.002
Popis:	The synthesis and molecular structure of 5-ethoxycarbonyl-8-hydroxy-8-methyl-4-(4-nitrophenyl)-bicyclo [3.3.1] non-3-ene-2-one 5, C19H21NO6 is described here. Structure 5 has a bicyclic [3.3.1] cage with aryl ring (4-nitro-phenyl) substituted at C4 position in which a cyclohexenone (C1C2C3C4C5C9) and cyclohexane (C1C8C7C6C5C9) rings are described. The structural analysis of the title was carried out by experimental (single crystal X-ray diffraction, 1H and 13C NMR) and confirmed by theoretical calculations (DFT and NMR–DFT–GIAO). The good correlations between experimental NMR and DFT–GIAO values lead to the unequivocal assignment of the H and C atoms.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::44e1adf0ac4f2e60dc0fa3c354ce3545 https://doi.org/10.1016/j.molstruc.2013.05.002 Zobrazit plný text záznamu Full Text from ScienceDirect