Yang Yan-Yun, Xu Liang, Kang Ting-Guo, Chen Ting, Wu Ping
Liaoning University of Traditional Chinese Medicine, Dalian 116600, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2012 Jun 1;68(Pt 6):o1964. doi: 10.1107/S1600536812023550. Epub 2012 May 31.
In the title hydrated mol-ecular salt, C(11)H(14)N(3)O(+)·Br(-)·H(2)O, the Br(-) anion is split and appears as two independent half-occupied Br(-) anions on twofold rotation axes. The dihedral angle between the phenyl ring and the mean plane of the 2,3-dihydro-1H-pyrazole ring (r.m.s. devation = 0.014 Å) is 62.43 (7)°. In the crystal, the components are connected via O-H⋯Br and N-H⋯O hydrogen bonds to form a one-dimensional polymeric structure propagating along [001].
在标题水合分子盐C(11)H(14)N(3)O(+)·Br(-)·H(2)O中，Br(-)阴离子发生分裂，在二次旋转轴上表现为两个独立的半占据Br(-)阴离子。苯环与2,3-二氢-1H-吡唑环平均平面之间的二面角（均方根偏差 = 0.014 Å）为62.43 (7)°。在晶体中，各组分通过O-H⋯Br和N-H⋯O氢键相连，形成沿[001]方向延伸的一维聚合结构。
