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 |
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.