首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >1-Bis(4-fluoro­phen­yl)meth­yl-4-(2Z)-3-phenyl­prop-2-en-1-ylpiperazine-14-diium dichloride hemihydrate
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1-Bis(4-fluoro­phen­yl)meth­yl-4-(2Z)-3-phenyl­prop-2-en-1-ylpiperazine-14-diium dichloride hemihydrate

机译:1- 双(4-氟邻苯甲基)甲基 -4-(2Z)-3-苯基丙-2-烯-1-基哌嗪-14-二氯化二氯半水合物

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摘要

The asymmetric unit of the title monohydrated salt, 2C26H28F2N2 2+·4Cl−.H2O, consists of a 1-[bis­(4-fluoro­phen­yl)meth­yl]-4-[(2Z)-3-phenyl­prop-2-en-1-yl]piperazine-1,4-diium cation with a diprotonated piperizine ring in close proximity to two chloride anions and a single water mol­ecule that lies on a twofold rotation axis. In the cation, the piperazine ring adopts a slightly distorted chair conformation. The dihedral angles between the phenyl ring and the 4-fluoro­phenyl rings are 89.3 (9) and 35.0 (5)°. The two fluoro­phenyl rings are inclined at 65.0 (5)° to one another. In the crystal, N—H⋯Cl hydrogen bonds and weak C—H⋯Cl inter­molecular inter­actions link the mol­ecules into chains along [010]. In addition, weak C—H⋯O inter­actions between the piperizine and prop-2-en-1-yl groups with the water mol­ecule, along with weak C—H⋯Cl inter­actions between the prop-2en-1-yl and methyl groups with the chloride ions, weak C—H⋯F inter­actions between the two fluoro­phenyl groups and weak O—H⋯Cl inter­actions between the water mol­ecule and chloride ions form a three-dimensional supra­molecular network.
机译:标题一水合物盐的不对称单元2C26H28F2N2 2 + ·4Cl -。 H2O由1- [双(4-氟苯基)甲基] -4- [ (2Z)-3-苯基丙-2-烯-1-基]哌嗪-1,4-二鎓阳离子,带有一个双质子化的哌嗪环,紧邻两个氯离子和一个位于两倍旋转轴上的水分子。在阳离子中,哌嗪环采用稍微变形的椅子构型。苯环与4-氟代苯环之间的二面角为89.3°(9)和35.0°(5)°。两个氟代苯基环相互倾斜成65.0°(5)°。在晶体中,N-H⋯Cl氢键和弱的C-H⋯Cl分子间相互作用将分子沿[010]连接成链。此外,哌嗪与水分子-2-丙-1-烯之间的CHOH弱相互作用,以及丙-2-烯-1-基与甲基之间的CHHCl弱相互作用通过氯离子,两个氟苯基之间的弱CHF相互作用以及水分子与氯离子之间的弱OH相互作用形成了三维超分子网络。

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