Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 3 (March 2013)


organic compounds



gk2552 scheme

Acta Cryst. (2013). E69, o378-o379    [ doi:10.1107/S1600536813003656 ]

Fluconazole-malonic acid (1/1)

J. Kastelic, D. Kikelj, I. Leban and N. Lah

Abstract: Co-crystallizaton of the antifungal drug fluconazole [2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol] with malonic acid in acetonitrile solution resulted in the formation of the title 1:1 co-crystal, C13H12F2N6O·C3H4O4. The geometry around the central fluconazole atom is distorted tetrahedral. The dihedral angles between the triazole rings and the fluorinated phenyl ring are 30.64 (7) and 61.91 (5)°. In the crystal, the basic packing motif may be envisioned as a cyclic aggregate formed of two fluconazole molecules linked by two malonic acid molecules through O-H...N and O-H...O hydrogen bonds. Such aggregates are further connected into (001) layers by further O-H...N hydrogen bonds. The structure also features weak non-classical C-H...O and C-H...N interactions.


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