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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure and Hirshfeld surface analysis of 2-{[2,8-bis­(tri­fluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 2-hy­droxy-2-phenyl­acetate hemihydrate
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Crystal structure and Hirshfeld surface analysis of 2-{[2,8-bis­(tri­fluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium 2-hy­droxy-2-phenyl­acetate hemihydrate

机译：2-{[2,8-双（三氟甲基）喹啉-4-基]（羟基）甲基}哌啶-1--2-羟基-2-苯基乙酸乙酸半水合物的晶体结构和Hirshfeld表面分析

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摘要

The asymmetric unit of the title salt, C17H17F6N2O+·C8H7O3−·0.5H2O, comprises a pair of pseudo-enanti­omeric (i.e. related by a non-crystallographic centre of symmetry) piperidin-1-ium cations, two carboxyl­ate anions and a water mol­ecule of crystallization. The cations have similar conformations approximating to a letter, L: one of them shows disorder of its –CF3 group over two sets of sites in a 0.775 (3):0.225 (3) ratio. Distinctive conformations are found for the anions, one with the carboxyl­ate group lying to one side of the plane through the phenyl ring and the other where the oxygen atoms lie to either side of the plane. In the latter, an intra­molecular hy­droxy-O—H⋯O(carboxyl­ate) charge-assisted hydrogen bond is found. The packing features extensive O—H⋯O,N hydrogen bonding, often charge-assisted; C—H⋯π inter­actions are also formed. The hydrogen bonding results in the formation of five distinctive supra­molecular synthons and assembles mol­ecules in the ac plane. The quinolinyl rings lie to either side of the layer and inter-digitate with layers on either side, are approximately parallel to the b axis and are connected by π–π [inter-centroid separation = 3.6904 (18) Å] as well as C—F⋯π(quinolin­yl) inter­actions to consolidate the three-dimensional crystal. The dominance of the conventional hydrogen bonding in the mol­ecular packing is confirmed by an analysis of the Hirshfeld surface.
机译：标题盐的不对称单元C17H17F6N2O +·C8H7O3-·0.5H2O包含一对假对映体（即，与非结晶对称中心有关）的哌啶-1-鎓阳离子，两个羧酸根阴离子和一个水分子结晶。阳离子具有类似的构型，近似于一个字母L：其中一个在0.775（3）：0.225（3）的比例上显示出-CF3基团在两组位点上的无序。阴离子具有明显的构象，一个羧酸盐基团通过苯环位于平面的一侧，而另一个氧原子位于该平面的两侧。在后者中，发现了分子内的羟基-OH-OH（羧酸盐）电荷辅助的氢键。填料具有广泛的O-H = O，N氢键键合，通常带电辅助。也形成了CH键相互作用。氢键导致五个独特的超分子合成子的形成，并在ac平面中组装分子。喹啉基环位于该层的任一侧，并与任一侧的层相互指代，大致平行于b轴，并通过π–π [质心间间距= 3.6904（18）Å]和C连接-F⋯π（喹啉基）相互作用以巩固三维晶体。通过对Hirshfeld表面的分析证实了分子包装中常规氢键的优势。

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