Boechat Nübia, Ferreira Maria de Lourdes G, Bastos Monica M, Wardell James L, Wardell Solange M S V, Tiekink Edward R T
Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o2934-5. doi: 10.1107/S1600536811041560. Epub 2011 Oct 12.
The asymmetric unit of the title hydrate, C(9)H(8)ClN(3)O·0.5H(2)O, comprises two independent 1,2,3-triazole mol-ecules and a water mol-ecule of crystallization. The dihedral angles between the six- and five-membered rings in the 1,2,3-triazole mol-ecules are 12.71 (19) and 17.3 (2)°. The most significant different between them is found in the relative orientations of the terminal CH(2)OH groups with one being close to perpendicular to the five-membered ring [N-C-C-O torsion angle = 82.2 (5)°], while in the other mol-ecule, a notable deviation from a perpendicular disposition is found [torsion angle = -60.3 (5)°]. Supra-molecular chains feature in the crystal packing sustained by O-H⋯(O,N) inter-actions along the a-axis direction. The chains are connected via C-H⋯N inter-actions and the resultant layers stack along the b axis.
标题水合物C(9)H(8)ClN(3)O·0.5H(2)O的不对称单元包含两个独立的1,2,3 - 三唑分子和一个结晶水分子。1,2,3 - 三唑分子中六元环和五元环之间的二面角分别为12.71 (19)°和17.3 (2)°。它们之间最显著的差异在于末端CH(2)OH基团的相对取向，其中一个接近垂直于五元环 [N - C - C - O扭转角 = 82.2 (5)°]，而在另一个分子中，发现其明显偏离垂直排列 [扭转角 = -60.3 (5)°]。超分子链存在于晶体堆积中，通过沿a轴方向的O - H⋯(O,N)相互作用得以维持。这些链通过C - H⋯N相互作用连接，所得的层沿b轴堆叠。
