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

Ibtissam RayniYouness El Bakri Chin-Hung LaiL'houssaine El GhayatiEl Mokhtar EssassiJoel T Mague

Published in: Acta crystallographica. Section E, Crystallographic communications (2019)

In the title mol-ecule, C21H25N3O, 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.

Keyphrases

crystal structure
density functional theory
molecular dynamics simulations
molecular docking