Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 4 (April 2013)


organic compounds



cu3025 scheme

Acta Cryst. (2013). C69, 444-447    [ doi:10.1107/S0108270113005970 ]

Hydrogen-bonded and [pi]-interaction assembly in two 8-alkoxycarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride salts

E. Mesto and E. Quaranta

Abstract: The crystal structures of 8-phenoxycarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride, C16H21N2O2+·Cl-, (I), and 8-methoxycarbonyl-1,8-diazabicyclo[5.4.0]undec-7-enium chloride monohydrate, C11H19N2O2+·Cl-·H2O, (II), recently reported by Carafa, Mesto & Quaranta [Eur. J. Org. Chem. (2011), pp. 2458-2465], are analysed and discussed with a focus on crystal interaction assembly. Both compounds crystallize in the space group P21/c. The crystal packings are characterized by dimers linked through [pi]-[pi] stacking interactions and intermolecular nonclassical hydrogen bonds, respectively. Additional intermolecular C-H...Cl interactions [in (I) and (II)] and classical O-H...Cl hydrogen bonds [in (II)] are also evident and contribute to generating three-dimensional hydrogen-bonded networks.

Formula: C16H21N2O2+·Cl- and C11H19N2O2+·Cl-·H2O


hkldisplay filedownload file

Structure factor file (CIF format) (241.6 kbytes)
[ doi:10.1107/S0108270113005970/cu3025Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (192.7 kbytes)
[ doi:10.1107/S0108270113005970/cu3025IIsup3.hkl ]
Contains datablock II


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