Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 4 (April 2013)

organic compounds

Acta Cryst. (2013). C69, 403-406    [ doi:10.1107/S0108270113005106 ]

The structure of the 1H-imidazol-3-ium lawsonate salt aided by ab initio gas-phase calculations

M. A. Ribeiro, W. X. C. Oliveira, H. O. Stumpf and C. B. Pinheiro

Abstract: For the new organic salt 1H-imidazol-3-ium 1,4-dioxo-1,4-dihydro­naphthalen-2-olate, C3H5N2+·C10H5O3-, ab initio cal­cul­ations of the gas-phase structures of the lawsonate and imidazolium ions were performed to help in the inter­pretation of the structural features observed. Three different types of hydrogen bond are responsible for the three-dimensional packing of the salt.

Formula: C3H5N2+·C10H5O3-

moldisplay filedownload file

MDL mol file (1.8 kbytes)
[ doi:10.1107/S0108270113005106/sf3193Isup3.mol ]
Supplementary material


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