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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/70506
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dc.creatorAngélica Faleiros da Silva Maiapt_BR
dc.creatorFelipe Terra Martinspt_BR
dc.creatorLeonardo da Silva Netopt_BR
dc.creatorRosemeire Brondi Alvespt_BR
dc.creatorÂngelo de Fátimapt_BR
dc.date.accessioned2024-07-12T22:54:50Z-
dc.date.available2024-07-12T22:54:50Z-
dc.date.issued2017-
dc.citation.volume73pt_BR
dc.citation.spage780pt_BR
dc.citation.epage783pt_BR
dc.identifier.doihttps://doi.org/10.1107/S2053229617012852pt_BR
dc.identifier.issn2053-2296pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/70506-
dc.description.resumoThe molecular conformation and supramolecular architecture of cocaethylene [systematic name: eth­yl (1R,2R,3S,5S)-3-benzo­yloxy-8-methyl-8-aza­bicyclo­[3.2.1]octane-2-carboxyl­ate], C18H23NO4, have been determined for the first time. Cocaethylene is a narcotic produced in vivo when cocaine and ethanol are administered concomitantly. The intra- and inter­molecular features of coca­ethyl­ene and its less potent narcotic precursor cocaine are very similar. The only mol­ecular difference is in the conformation of the methyl group of the ethoxycarbonyl group. Similar to cocaine, the carboxyl­ate atoms and the α-C atom are coplanar in coca­ethyl­ene, but the methyl C atom of the ethyl group is bent by ca 90° away from this plane in the narcotic reported here. The main supra­molecular motif is a one-dimensional chain stabilized by weak C—H...O contacts.pt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE QUÍMICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofActa Crystallographica Section C: Structural Chemistrypt_BR
dc.rightsAcesso Restritopt_BR
dc.subjectCrystal structurept_BR
dc.subjectCoca­ethyl­enept_BR
dc.subjectCocainept_BR
dc.subjectNarcoticpt_BR
dc.subjectConformationpt_BR
dc.subjectTransesterificationpt_BR
dc.subjectBenzoylecgonine esterpt_BR
dc.subject.otherCocainapt_BR
dc.subject.otherNarcóticospt_BR
dc.subject.otherCristalografiapt_BR
dc.subject.otherQuímica supramolecularpt_BR
dc.titleCoca­ethyl­ene, the in vivo product of cocaine and ethanol, is a narcotic more potent than its precursorspt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://journals.iucr.org/paper?S2053229617012852pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-2344-5590pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-4110-9670pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-0546-2549pt_BR
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