Acta Crystallographica Section C

Crystal Structure Communications

Volume 64, Part 5 (May 2008)

organic compounds

ln3095 scheme

Acta Cryst. (2008). C64, o269-o271 [ doi:10.1107/S0108270108009037 ]

Isomorphism in 1-(2-halidobenzyl)-4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridinium halide hemihydrates (halide = Cl, Br)

W. Prukala, D. Prukala and M. Kubicki

Abstract: The crystal structures of two (E)-stilbazolium salts, namely 1-(2-chlorobenzyl)-4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridinium chloride hemihydrate, C₂₀H₁₇ClNO⁺·Cl^-·0.5H₂O, (I), and 1-(2-bromobenzyl)-4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridinium bromide hemihydrate, C₂₀H₁₇BrNO⁺·Br^-·0.5H₂O, (II), are isomorphous; the isostructurality index is 99.3%. In both salts, the azastyryl fragments are almost planar, while the rings of the benzyl groups are almost perpendicular to the azastyryl planes. The building blocks of the structures are twofold symmetric hydrogen-bonded systems of two cations, two halide anions and one water molecule, which lies on a twofold axis. In the crystal structure, these blocks are connected by means of weaker interactions, viz. van der Waals, weak hydrogen bonding and stacking. This study illustrates the robustness of certain supramolecular motifs created by a spectrum of intermolecular interactions in generating these isomorphous crystal structures.

Formula: C₂₀H₁₇ClNO⁺·Cl^-·0.5H₂O and C₂₀H₁₇BrNO⁺·Br^-·0.5H₂O


	Structure factor file (CIF format) (158.1 kbytes) [ doi:10.1107/S0108270108009037/ln3095Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (163.8 kbytes) [ doi:10.1107/S0108270108009037/ln3095IIsup3.hkl ] Contains datablock II

Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

Search: From to Advanced search