Dutkiewicz Grzegorz, Chidan Kumar C S, Yathirajan H S, Narayana B, Kubicki Maciej
Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 15;66(Pt 10):o2568. doi: 10.1107/S1600536810036329.
The title compound, C(13)H(13)F(2)N(6)O(+)·C(6)H(2)N(3)O(7) (-), 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 anti-fungal agent. In the crystal, the components are linked by O-H⋯O hydrogen bonding between the hy-droxy 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 inter-actions. 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) inter-actions. 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)°].
标题化合物C(13)H(13)F(2)N(6)O(+)·C(6)H(2)N(3)O(7) (-)是合成抗真菌剂氟康唑[系统名称为2-(2,4-二氟苯基)-1,3-双(1H-1,2,4-三唑-1-基)丙-2-醇]阳离子的首个经结构表征的盐。在晶体中，各组分通过氟康唑鎓阳离子的羟基与苦味酸盐阴离子的C=O(-)基团之间的O-H⋯O氢键相连。该配合物还通过较弱但相对较短的C-H⋯O相互作用得以稳定。由此形成的二聚体通过N-H⋯N阳离子-阳离子氢键连接成沿[010]方向延伸的螺旋链。相反手性的相邻螺旋链通过弱的阴离子-阴离子C-H⋯O(硝基)相互作用相连。在阳离子中，三个环的平均平面与中心C-O键大致平行，夹角在约25°以内。在苦味酸盐阴离子中，两个硝基依次与环平面几乎共面[二面角为6.5 (2)°和3.8 (2)°]，而第三个硝基则明显扭曲[扭曲角为46.79 (13)°]。
