In the crystal structure of the novel acylthiocarbamate derivative O-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-ethyl] N-(4-methylphenyl)-N-(3-nitrobenzoyl)thiocarbamate, C25H19N3O6S, intra- and intermolecular pi-pi interactions occur between the phthalimide and N-benzoyl moieties. The partial atomic charges, calculated by ab initio methods, are consistent with the observed structure.
A novel potent non-nucleoside reverse transcriptase inhibitor acylthiocarbamate derivative with extensive intramolecular pi-pi interactions
SPALLAROSSA, ANDREA;CESARINI, SARA
2006-01-01
Abstract
In the crystal structure of the novel acylthiocarbamate derivative O-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-ethyl] N-(4-methylphenyl)-N-(3-nitrobenzoyl)thiocarbamate, C25H19N3O6S, intra- and intermolecular pi-pi interactions occur between the phthalimide and N-benzoyl moieties. The partial atomic charges, calculated by ab initio methods, are consistent with the observed structure.
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