title: A novel potent non-nucleoside reverse transcriptase inhibitor acylthiocarbamate derivative with extensive intramolecular pi-pi interactions.
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.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università degli Studi di Genova, Via Dodecaneso 31, I-16146 Genova, Italy.
authors.forename: Angelo
authors.initials: A
authors.lastname: Mugnoli
authors.forename: Alberto
authors.initials: A
authors.lastname: Borassi
authors.forename: Andrea
authors.initials: A
authors.lastname: Spallarossa
authors.forename: Sara
authors.initials: S
authors.lastname: Cesarini
mesh_terms: D018360:Crystallography, X-Ray; D006859:Hydrogen / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure; D009705:Nucleosides / Q000737:chemistry; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry*; D013859:Thiocarbamates / Q000737:chemistry*
chemical_list: D009705:Nucleosides; D018894:Reverse Transcriptase Inhibitors; D013859:Thiocarbamates; C520156:acylthiocarbamate; D006859:Hydrogen