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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampCorreia, Carlos Roque Duarte-
dc.typeArtigopt_BR
dc.title1-Ethyl 2-methyl 3,4-bis­­(acet­yl­oxy)pyrrolidine-1,2-di­carboxyl­ate: crystal structure, Hirshfeld surface analysis and computational chemistrypt_BR
dc.contributor.authorPedroso, Sofia Dallasta-
dc.contributor.authorCaracelli, Ignez-
dc.contributor.authorZukerman-Schpector, Julio-
dc.contributor.authorSoto-Monsalve, Monica-
dc.contributor.authorSantos, Regina H. De Almeida-
dc.contributor.authorCorreia, Carlos Roque D.-
dc.contributor.authorGarcia, Ariel L. Llanes-
dc.contributor.authorKwong, Huey Chong-
dc.contributor.authorTiekink, Edward R. T.-
dc.subjectQuímica computacionalpt_BR
dc.subject.otherlanguageComputational chemistrypt_BR
dc.description.abstractThe title compound, C13H19NO8, is based on a tetra-substituted pyrrolidine ring, which has a twisted conformation about the central C—C bond; the Cm—Ca—Ca—Cme torsion angle is 38.26 (15)° [m = methyl­carboxyl­ate, a = acet­yloxy and me = methyl­ene]. While the N-bound ethyl­carboxyl­ate group occupies an equatorial position, the remaining substituents occupy axial positions. In the crystal, supra­molecular double-layers are formed by weak methyl- and methyl­ene-C—H⋯O(carbon­yl) inter­actions involving all four carbonyl-O atoms. The two-dimensional arrays stack along the c axis without directional inter­actions between them. The Hirshfeld surface is dominated by H⋯H (55.7%) and H⋯C/C⋯H (37.0%) contacts; H⋯H contacts are noted in the inter-double-layer region. The inter­action energy calculations point to the importance of the dispersion energy term in the stabilization of the crystalpt_BR
dc.relation.ispartofActa crystallographica section Ept_BR
dc.relation.ispartofabbreviationActa cryst. Ept_BR
dc.publisher.cityHoboken, NJpt_BR
dc.publisher.countryEstados Unidospt_BR
dc.publisherWileypt_BR
dc.date.issued2020-
dc.date.monthofcirculationJunept_BR
dc.language.isoengpt_BR
dc.description.volume76pt_BR
dc.description.issuenumber6pt_BR
dc.description.firstpage967pt_BR
dc.description.lastpage972pt_BR
dc.rightsAbertopt_BR
dc.sourceWOSpt_BR
dc.identifier.eissn2056-9890pt_BR
dc.identifier.doi10.1107/S205698902000701Xpt_BR
dc.identifier.urlhttps://journals.iucr.org/e/issues/2020/06/00/hb7916/index.htmlpt_BR
dc.description.sponsorshipCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQpt_BR
dc.description.sponsorshipCOORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPESpt_BR
dc.description.sponsordocumentnumber312210/2019–1; 433957/2018–2; 406273/2015–4; 303207/2017–5pt_BR
dc.description.sponsordocumentnumber001pt_BR
dc.date.available2021-02-11T14:20:45Z-
dc.date.accessioned2021-02-11T14:20:45Z-
dc.description.provenanceSubmitted by Susilene Barbosa da Silva (susilene@unicamp.br) on 2021-02-11T14:20:45Z No. of bitstreams: 0. Added 1 bitstream(s) on 2021-05-24T19:06:48Z : No. of bitstreams: 1 000538605700039.pdf: 1510540 bytes, checksum: f4247028dc45836c7b104a255e12b89c (MD5)en
dc.description.provenanceMade available in DSpace on 2021-02-11T14:20:45Z (GMT). No. of bitstreams: 0 Previous issue date: 2020en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/355595-
dc.contributor.departmentDepartamento de Química Orgânicapt_BR
dc.contributor.unidadeInstituto de Químicapt_BR
dc.subject.keywordCrystal structurept_BR
dc.subject.keywordPyrrolidinept_BR
dc.identifier.source000538605700039pt_BR
dc.creator.orcid0000-0001-5564-6675pt_BR
dc.type.formComunicaçãopt_BR
dc.description.sponsorNoteThe Brazilian agencies Coordination for the Improvement of Higher Education Personnel, CAPES, Finance Code 001 and the National Council for Scientific and Technological Development (CNPq) are acknowledged for grants (312210/2019–1, 433957/2018–2 and 406273/2015–4) to IC, for a fellowship (303207/2017–5) to JZS and a scholarship to SDP. Sunway University Sdn Bhd is also thanked for funding (grant. No. STR-RCTR-RCCM-001–2019)pt_BR
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