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

ABSTRACT: 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 ?-?-stacking inter-actions between pyrrole and phenyl rings [centroid-centroid distance = 3.6178?(11)?Å] and a C=O??(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.

SUBMITTER: Rayni I

PROVIDER: S-EPMC6323874 | biostudies-other | 2019 Jan

REPOSITORIES: biostudies-other

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

Rayni Ibtissam I El Bakri Youness Y Lai Chin-Hung CH El Ghayati L'houssaine L Essassi El Mokhtar EM Mague Joel T JT

Acta crystallographica. Section E, Crystallographic communications 20190101 Pt 1

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 crys ...[more]

PMID: 30713726

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