Acta Crystallographica Section C

Volume 67, Part 5 (May 2011)


organic compounds



gd3379 scheme

Acta Cryst. (2011). C67, o154-o156    [ doi:10.1107/S0108270111008675 ]

The effect of Cl...[pi] interactions on the conformations of 4-chloro-5-(2-phenoxyethoxy)phthalonitrile and 4-chloro-5-[2-(pentafluorophenoxy)ethoxy]phthalonitrile

A. Hori, Y. Inoue and H. Yuge

Abstract: 4-Chloro-5-(2-phenoxyethoxy)phthalonitrile, C16H11ClN2O2, (I), and 4-chloro-5-[2-(pentafluorophenoxy)ethoxy]phthalonitrile, C16H6ClF5N2O2, (II), show different types of electrostatic interaction. In (I), the phenoxy and phthalonitrile (benzene-1,2-dicarbonitrile) moieties are well separated in an open conformation and intermolecular C-H...[pi] interactions are observed in the crystal packing. On the other hand, in (II), the pentafluorophenoxy moiety interacts closely with the Cl atom to form a folded conformation containing an intramolecular halogen-[pi] interaction.

Formula: C16H11ClN2O2 and C16H6ClF5N2O2


hkldisplay filedownload file

Structure factor file (CIF format) (155.2 kbytes)
[ doi:10.1107/S0108270111008675/gd3379Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (163.8 kbytes)
[ doi:10.1107/S0108270111008675/gd3379IIsup3.hkl ]
Contains datablock II


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