Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxo-indolin-3-yl-idene)propanedi-nitrile

Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxo-indolin-3-yl-idene)propanedi-nitrile

In the title mol-ecule, C H N O, the 1-decyl substituents are in an extended conformation and inter-calate in the crystal packing to form hydro-phobic bands. The packing is further organized by π-π-stacking inter-actions between pyrrole and phenyl rings [centroid-centroid distance = 3.6178 (11) Å] a...

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Veröffentlicht in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2019-01, Vol.75 (Pt 1), p.21-25
Hauptverfasser: Rayni, Ibtissam, El Bakri, Youness, Lai, Chin-Hung, El Ghayati, L'houssaine, Essassi, El Mokhtar, Mague, Joel T
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container_end_page 25
container_issue Pt 1
container_start_page 21
container_title Acta crystallographica. Section E, Crystallographic communications
container_volume 75
creator Rayni, Ibtissam
El Bakri, Youness
Lai, Chin-Hung
El Ghayati, L'houssaine
Essassi, El Mokhtar
Mague, Joel T
description In the title mol-ecule, C H N O, the 1-decyl substituents are in an extended conformation and inter-calate in the crystal packing to form hydro-phobic bands. The packing is further organized by π-π-stacking inter-actions between pyrrole and phenyl rings [centroid-centroid distance = 3.6178 (11) Å] and a C=O⋯π(pyrrole) inter-action [3.447 (2) Å]. Hirshfeld surface analysis indicates that the H⋯N/N⋯H inter-actions make the highest contribution (17.4%) to the crystal packing.
doi_str_mv 10.1107/S2056989018017267
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title Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxo-indolin-3-yl-idene)propanedi-nitrile
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