Flupentixol tartrate.
Flupentixol tartrate.
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DOI：
10.1107/s1600536814001536
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发表时间：
2014-02-01
期刊：
影响因子：
--
通讯作者：
Yathirajan HS
中科院分区：
文献类型：
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作者：
Yamuna TS;Kaur M;Anderson BJ;Jasinski JP;Yathirajan HS
在标题盐C23H26F3N2OS+·C4H5O6 - [系统名称：1-(2-羟乙基)-4-[3-(2-(三氟甲基)噻吨-9-亚基)丙基]哌嗪-1-鎓3-羧基-2,3-二羟基丙酸酯]中，阳离子中的单质子化哌嗪环采用椅式构象，而噻喃环噻吨基团具有船构象。噻吨基团的两个外芳环的平均平面之间的二面角为31.6 (2)°。在晶体中，阳离子和阴离子通过O—H⋯O、N—H⋯O、OH⋯N和C—H⋯O氢键连接，形成沿[100]传播的链。此外，还观察到涉及阴离子的R 2 2(7)、R 2 2(11)、R 2 2(10)和R 2 2(12)图集环基序，以及涉及阳离子和阴离子的R 2 2(9)图集环基序。三氟甲基的三个F原子在两组位点上无序排列，各个原子的占据比分别为0.54 (6):0.46 (6)、0.72 (2):0.28 (2)和0.67 (3):0.33 (3)。
In the title salt, C23H26F3N2OS+·C4H5O6 − [systematic name: 1-(2-hydroxyethyl)-4-[3-(2-(trifluoromethyl)thioxanthen-9-ylidene)propyl]piperazin-1-ium 3-carboxy-2,3-dihydroxypropionate], the monoprotonated piperazine ring in the cation adopts a chair conformation, while the thiopyran ring of the thioxanthene group has a boat conformation. The dihedral angle between the mean planes of the two outer aromatic rings of the thioxanthene groups is 31.6 (2)°. In the crystal, the cations and anions are linked via O—H⋯O, N—H⋯O, O—H⋯N and C—H⋯O hydrogen bonds, forming chains propagating along [100]. In addition, R 2 2(7), R 2 2(11), R 2 2(10) and R 2 2(12) graph-set ring motifs involving the anions, and R 2 2(9) graph-set ring motifs involving both the cations and anions are observed. The three F atoms of the trifluoromethyl group are disordered over two sets of sites and the individual atoms were refined with occupancy ratios of 0.54 (6):0.46 (6), 0.72 (2):0.28 (2) and 0.67 (3):0.33 (3).