Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 6 (June 2013)


organic compounds



hb7074 scheme

Acta Cryst. (2013). E69, o863-o864    [ doi:10.1107/S1600536813012257 ]

N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate

G. Mangaiyarkarasi and D. Kalaivani

Abstract: In the title hydrated molecular salt, C6H16NO+·C10H5N4O7-·1.5H2O [systematic name: N,N-diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate sesquihydrate], the dihedral angle between the six-membered rings in the anion is 37.66 (11)°. The nitro groups ortho and para to the ring junction are rotated from their attached ring by 40.8 (3) and 23.5 (3)°, respectively. The ethanol group is disordered over two of the `arms' of the cation in a statistical ratio. In the crystal, [010] chains of anions occur, linked by N-H...O and O-H...O hydrogen bonds, which generate R22(8) loops. Further N-H...O and O-H...O hydrogen bonds link the components into a three-dimensional network. One of the water O atoms lies near an inversion centre and is 50% occupied.


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