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  4. Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile
 
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Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile

Journal
Acta Crystallographica Section E: Crystallographic Communications
Date Issued
2019-01-01
Author(s)
CHIN-HUNG LAI  
DOI
10.1107/S2056989018017267
URI
https://www.scopus.com/pages/publications/85059859432
https://scholars.csmu.edu.tw/handle/123456789/33165
Abstract
In the title molecule, C21H25N3O, the 1-decyl substituents are in an extended conformation and intercalate in the crystal packing to form hydrophobic bands. The packing is further organized by π-π-stacking interactions between pyrrole and phenyl rings [centroid-centroid distance = 3.6178 (11) Å] and a C=O⋯π(pyrrole) interaction [3.447 (2) Å]. Hirshfeld surface analysis indicates that the H⋯N/N⋯H interactions make the highest contribution (17.4%) to the crystal packing.
Type
journal article
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