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Crystal and Molecular Structure of 1-Methyl-4-(2-( 3,4-dimethoxyphenyl) vinyl) pyridinium 4-Tolylsulfonate Dihydrate C_(16)H_(18)NO_2^+·C_7H_7SO_3^-·2H_2O

Crystal and Molecular Structure of 1-Methyl-4-(2-( 3,4-dimethoxyphenyl) vinyl) pyridinium 4-Tolylsulfonate Dihydrate C_16H_18NO_2^+·C_7H_7SO_3^-·2H_2O
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摘要 The crystal structure of the title compound C16H18NO2+·C7H7SO3-·2H2O, (C23H29NSO7, Mr=463.53) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system with space group P21/n, a=8.101(1), b=8.958(2), c=33.281(5)?,β= 94.910(1)(, V=2406.3(7)?3, Z=4, Dc=1.279g/cm3, μ=0.176mm-1, F(000)=984, final R=0.0409, and Rw=0.0860 for 4401 independent reflections. The result shows that in the crystal structure of the title compound the planar cations have two configurations with equal occupation ratio and are antiparally packed through π…π interactions. Similar packing energies in A and B are probably the main factor that leads to the disorder structure.
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2001年第3期161-164,共4页 结构化学(英文)
关键词 crystal structure stilbazonium salt engineering 1-甲基-4-[2-(3,4-二甲氧苯乙基)乙烯基]吡啶翁4-甲苯碘酸盐 二水合物 晶体结构 分子结构
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