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 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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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. |
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ISSN: | 2056-9890 2056-9890 |
DOI: | 10.1107/S2056989019003694 |