Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 7 (July 2013)

organic compounds

Acta Cryst. (2013). E69, o1027    [ doi:10.1107/S1600536813014463 ]

Theobrominium perchlorate dibenzo-18-crown-6 3.25-hydrate

V. Kulikov and G. Meyer

Abstract: The co-crystal, C7H9N4O2+·ClO4-·C20H24O6·3.25H2O, consists of theobrominium (3,7-di­methyl-2,6-dioxo-1H-purin-9-ium) cations, perchlorate anions and dibenzo-18-crown-6 and water mol­ecules. The crown ether is in a bent conformation, in which the planes of the aromatic rings subtend an angle of 63.7 (1)°. Inter­molecular O-H...O hydrogen bonding between the water mol­ecules and the O atoms of the cyclic ether delimit an empty space reminiscent of a hollow cage. The water mol­ecules are additionally linked to the cations by N-H...O hydrogen bonding. One of the positions of the water molecules is occupied only fractionally (25%) and is located outside this framework.

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