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


Zaytsev V. P. , Chervyakova L., Sorokina E. A. , Vasilyev K. A. , TÜRKTEKİN ÇELİKESİR S. , AKKURT M. , ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.77, pp.86-95, 2021 (Journal Indexed in ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 77
  • Publication Date: 2021
  • Doi Number: 10.1107/s2056989020016801
  • Title of Journal : ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Page Numbers: pp.86-95

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.