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Type: Artigo
Title: 4-Nitro­benzyl 3,4-bis­­(acet­yl­oxy)-2-(4-meth­­oxy­phen­yl)pyrrolidine-1-carboxyl­ate : 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, C23H24N2O9, is a tetra-substituted pyrrolidine derivative with a twisted conformation, with the twist evident in the C—C bond bearing the adjacent acet­yloxy substituents. These are flanked on one side by a C-bound 4-meth­oxy­phen­yl group and on the other by a methyl­ene group. The almost sp2-N atom [sum of angles = 357°] bears a 4-nitro­benzyl­oxycarbonyl substituent. In the crystal, ring-methyl­ene-C—H⋯O(acet­yloxy-carbon­yl) and methyl­ene-C—H⋯O(carbon­yl) inter­actions lead to supra­molecular layers lying parallel to ([\overline{1}]01); the layers stack without directional inter­actions between them. The analysis of the calculated Hirshfeld surfaces indicates the combined importance of H⋯H (42.3%), H⋯O/O⋯H (37.3%) and H⋯C/C⋯H (14.9%) surface contacts. Further, the inter­action energies, largely dominated by the dispersive term, point to the stabilizing influence of H⋯H and O⋯O contacts in the inter-layer region
Subject: Química computacional
Country: Estados Unidos
Editor: Wiley
Rights: Aberto
Identifier DOI: 10.1107/S2056989020007914
Date Issue: 2020
Appears in Collections:IQ - Artigos e Outros Documentos

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