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Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4H-furo[2,3-f]isoindole-4-carboxylate

Authors :
Vladimir P. Zaytsev
Sevim Türktekin Çelikesir
Ajaya Bhattarai
Elena A. Sorokina
Kirill A. Vasilyev
Lala V. Chervyakova
Mehmet Akkurt
Source :
Acta Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 2, Pp 86-90 (2021)
Publication Year :
2021
Publisher :
International Union of Crystallography (IUCr), 2021.

Abstract

In the title compound, C20H19NO5, the central six-membered ring has a slightly distorted half-chair conformation, with puckering parameters of Q(T) = 0.3387 (11) angstrom, theta = 49.11 (19)degrees and phi = 167.3 (2)degrees. The conformation of the fused pyrrolidine ring is that of an envelope. Molecules are connected by intermolecular C-H center dot center dot center dot O hydrogen bonds, C-H center dot center dot center dot pi interactions and pi-pi stacking interactions [centroid-to-centroid distance = 3.9536 (11) angstrom, with a slippage of 2.047 angstrom], forming a three-dimensional network. The most important contributions to the surface contacts are from H center dot center dot center dot H (46.3%), O center dot center dot center dot H/H center dot center dot center dot O (31.5%) and C center dot center dot center dot H/H center dot center dot center dot C (17.3%) interactions, as concluded from a Hirshfeld surface analysis.

Details

ISSN :
20569890
Volume :
77
Database :
OpenAIRE
Journal :
Acta Crystallographica Section E Crystallographic Communications
Accession number :
edsair.doi.dedup.....a07777d313a37216a2df5d4f4cb49b65