Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/355595
Type: Artigo
Title: 1-Ethyl 2-methyl 3,4-bis­­(acet­yl­oxy)pyrrolidine-1,2-di­carboxyl­ate: crystal structure, Hirshfeld surface analysis and computational chemistry
Author: Pedroso, Sofia Dallasta
Caracelli, Ignez
Zukerman-Schpector, Julio
Soto-Monsalve, Monica
Santos, Regina H. De Almeida
Correia, Carlos Roque D.
Garcia, Ariel L. Llanes
Kwong, Huey Chong
Tiekink, Edward R. T.
Abstract: The 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 crystal
Subject: Química computacional
Country: Estados Unidos
Editor: Wiley
Rights: Aberto
Identifier DOI: 10.1107/S205698902000701X
Address: https://journals.iucr.org/e/issues/2020/06/00/hb7916/index.html
Date Issue: 2020
Appears in Collections:IQ - Artigos e Outros Documentos

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