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

In the title mol­ecule, C(21)H(25)N(3)O, 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 (...

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Detalles Bibliográficos
Autores principales: Rayni, Ibtissam, El Bakri, Youness, Lai, Chin-Hung, El Ghayati, L’houssaine, Essassi, El Mokhtar, Mague, Joel T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6323874/
https://www.ncbi.nlm.nih.gov/pubmed/30713726
http://dx.doi.org/10.1107/S2056989018017267
Descripción
Sumario:In the title mol­ecule, C(21)H(25)N(3)O, 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.

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