Dayananda A S, Butcher Ray J, Akkurt Mehmet, Yathirajan H S, Narayana B
Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1037-8. doi: 10.1107/S1600536812010136. Epub 2012 Mar 10.
In the triprolidinium cation of the title compound {systematic name: 2-[1-(4-methyl-phen-yl)-3-(pyrrolidin-1-ium-1-yl)prop-1-en-1-yl]pyridin-1-ium bis-(2,5-dichloro-4-hy-droxy-3,6-dioxo-cyclo-hexa-1,4-dien-1-olate)-2,5-dichloro-3,6-dihy-droxy-cyclo-hexa-2,5-diene-1,4-dione-methanol-water (2/1/2/2)}, C(19)H(24)N(2) (2+)·2C(6)HCl(2)O(4) (-)·0.5C(6)H(2)Cl(2)O(4)·CH(3)OH·H(2)O, the N atoms on both the pyrrolidine and pyridine groups are protonated. The neutral chloranilic acid mol-ecule is on an inversion symmetry element and its hy-droxy H atoms are disordered over two positions with site-occupancy factors of 0.53 (6) and 0.47 (6). The methanol solvent mol-ecule is disordered over two positions in a 0.836 (4):0.164 (4) ratio. In the crystal, N-H⋯O, O-H⋯O and C-H⋯O inter-actions link the components. The crystal structure also features π-π inter-actions between the benzene rings [centroid-centroid distances = 3.5674 (15), 3.5225 (15) and 3.6347 (15) Å].
在标题化合物{系统名称:2-[1-(4-甲基苯基)-3-(吡咯烷-1-鎓-1-基)丙-1-烯-1-基]吡啶-1-鎓双-(2,5-二氯-4-羟基-3,6-二氧代环己-1,4-二烯-1-醇盐)-2,5-二氯-3,6-二羟基环己-2,5-二烯-1,4-二酮-甲醇-水(2/1/2/2)}的曲普利啶阳离子C(19)H(24)N(2)(2+)·2C(6)HCl(2)O(4)(-)·0.5C(6)H(2)Cl(2)O(4)·CH(3)OH·H(2)O中,吡咯烷和吡啶基团上的N原子均被质子化。中性氯冉酸分子位于一个反演对称元素上,其羟基H原子在两个位置上无序分布,占位因子分别为0.53(6)和0.47(6)。甲醇溶剂分子在两个位置上无序分布,比例为0.836(4):0.164(4)。在晶体中,N-H⋯O、O-H⋯O和C-H⋯O相互作用将各组分连接起来。晶体结构还具有苯环之间的π-π相互作用[质心-质心距离 = 3.5674(15)、3.5225(15)和3.6347(15) Å]。