Qu-anti-tative analysis of weak non-covalent inter-actions in ( Z )-3-(4-chloro-phen-yl)-2-phenyl-acrylo-nitrile: insights from PIXEL and Hirshfeld surface analysis

In the solid state, the title compound, C H ClN, is disordered over two orientations with a refined occupancy ratio of 0.86 (2):0.14 (2). The crystal structure is mainly stabilized by inter-molecular C-H⋯N and C-H⋯Cl hydrogen bonds, and C-H⋯π inter-actions. The mol-ecules pack in columns and adjacen...

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Veröffentlicht in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2019-04, Vol.75 (Pt 4), p.499-505
Hauptverfasser: Udayakumar, Mani, Cerón, Margarita, Ceballos, Paulina, Percino, Judith, Thamotharan, Subbiah
Format: Artikel
Sprache:eng
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Zusammenfassung:In the solid state, the title compound, C H ClN, is disordered over two orientations with a refined occupancy ratio of 0.86 (2):0.14 (2). The crystal structure is mainly stabilized by inter-molecular C-H⋯N and C-H⋯Cl hydrogen bonds, and C-H⋯π inter-actions. The mol-ecules pack in columns and adjacent columns are linked by weak C-H⋯Cl inter-actions. The energy analysis suggests that the inter-molecular C-H⋯π inter-actions form a strong dimer in the major component. Hirshfeld analysis reveals that H⋯C, H⋯H, H⋯Cl and H⋯N contacts are the most important contributors to the crystal packing.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989019003694