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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
- 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.
- Subjects :
- Indole test
crystal structure
Crystallography
010405 organic chemistry
Hydrogen bond
Chemistry
Stacking
pyrrolidine ring
General Chemistry
Crystal structure
010402 general chemistry
Condensed Matter Physics
Ring (chemistry)
HEXA
01 natural sciences
Pyrrolidine
imdav reaction
0104 chemical sciences
chemistry.chemical_compound
QD901-999
hirshfeld analysis
General Materials Science
furan ring
six-membered ring
Subjects
Details
- ISSN :
- 20569890
- Volume :
- 77
- Database :
- OpenAIRE
- Journal :
- Acta Crystallographica Section E Crystallographic Communications
- Accession number :
- edsair.doi.dedup.....a07777d313a37216a2df5d4f4cb49b65