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首页> 外文期刊>Journal of chemical crystallography >Helical chirality of 1-phenacyl-1,10-phenanthrolinium bromides
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Helical chirality of 1-phenacyl-1,10-phenanthrolinium bromides

机译：1-苯基-1,10-菲咯啉溴化物的螺旋手性

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摘要

Evidence for non-coplanarity of the pyridine and pyridinium rings in a series of 1-phenacyl-1,10- phenanthrolinium bromides was gleaned from H-1-NMR data recorded in DMSO-d(6) solution. The X-ray structure of 1-(4-chlorophenacyl)-1,10-phenanthrolinium bromide, as representative of this series, was determined in order to establish whether such a molecular distortion occurs in the solid state. The title compound crystallizes in the space group C2/c as a sesquihydrate of formula C20H14BrClN2O . 1.5H(2)O with a = 35.7348( 3) Angstrom, b = 5.3468( 1) Angstrom, c = 21.7312( 2) Angstrom, = 116.4076(4)degrees and Z = 8. In the crystal, the helical chirality is manifested as a pronounced twist in the phenanthrolinium moiety, with the pyridine and pyridinium rings inclined at 6.8(2)degrees. This distortion is attributed to intramolecular hydrogen bonding of type C H ... N involving the methylene group and the uncharged nitrogen atom of the phenanthrolinium moiety. In the crystal, the cations surround an intricate array of water molecules and bromide ions held together by O-H ... Br- hydrogen bonds and comprising infinite chains ... Br- ... H-O-H ... Br-..., cross-linked by water molecules.
机译：从DMSO-d（6）溶液中记录的H-1-NMR数据中收集了一系列1-苯甲酰基-1,10-菲咯啉溴化物中吡啶和吡啶鎓环的非共面性证据。确定1-（4-氯苯甲酰基）-1，10-菲咯啉溴化物的X射线结构，作为该系列的代表，以确定这种分子畸变是否以固态发生。标题化合物在空间组C2 / c中结晶，为式C20H14BrClN2O的倍半水合物。 1.5H（2）O，a = 35.7348（3）埃，b = 5.3468（1）埃，c = 21.7312（2）埃，= 116.4076（4）度，Z = 8.在晶体中，螺旋手性为菲林部分显着扭曲，吡啶和吡啶鎓环倾斜于6.8（2）度。这种变形归因于C H ... N型分子内的氢键，该氢键涉及亚甲基和菲鎓部分的不带电氮原子。在晶体中，阳离子围绕着复杂的水分子阵列和通过OH ... Br-氢键结合在一起并包含无限链... Br- ... HOH ... Br -...交叉的溴离子。由水分子连接。

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