Fluconazolium picrate

Dutkiewicz, Grzegorz and Chidan Kumar, C. S. and Yathirajan, H. S. and Narayana, B. and Kubicki, Maciej (2010) Fluconazolium picrate. Acta Crystallographica Section E, 66 (10). o2568. ISSN 2056-9890

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Official URL: https://doi.org/10.1107/S1600536810036329


The title compound, C13H13F2N6O+·C6H2N3O7−, is the first structurally characterized salt of the cation of fluconazole [systematic name 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol], a synthetic anti­fungal agent. In the crystal, the components are linked by O—H⋯O hydrogen bonding between the hy­droxy group of the fluconazolium cation and the C=O(−) group of the picrate anion. This complex is additionally stabilized by secondary, but relatively short, C—H⋯O inter­actions. The dimers thus formed are connected by N—H⋯N cation–cation hydrogen bonds into helices running along [010]. Neighboring helices of opposite handedness are joined by weak anion–anion C—H⋯O(nitro) inter­actions. In the cation, the mean planes of the three rings are approximately, within ca 25°, parallel to the central C—O bond. In the picrate anion two nitro groups, in turn, are almost coplanar with the ring plane [forming dihedral angles of 6.5 (2) and 3.8 (2)°] while the third nitro group is significantly twisted [by 46.79 (13)°].

Item Type: Article
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: C Swapna Library Assistant
Date Deposited: 04 Nov 2019 09:58
Last Modified: 04 Nov 2019 09:58
URI: http://eprints.uni-mysore.ac.in/id/eprint/9795

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