Chantrapromma Suchada, Ruanwas Pumsak, Jindawong Boonwasana, Fun Hoong-Kun
Department of Chemistry, Faculty of Science, Prince of Songkla University, Hat-Yai, Songkhla 90112, Thailand.
X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
Acta Crystallogr Sect E Struct Rep Online. 2013 Oct 9;69(Pt 11):o1623-4. doi: 10.1107/S1600536813027244.
In the title hydrated salt, C15H16NO2 (+)·C6H4BrO3S(-)·H2O, the cation exists in an E conformation with respect to the ethenyl bond and is almost planar, with a dihedral angle of 2.62 (12)° between the planes of the pyridinium and benzene rings. The meth-oxy substituent deviates slightly from the plane of its attached benzene ring [Cmeth-yl-O-C-C torsion angle = -11.6 (6)°]. In the crystal, the cations, anion and water mol-ecules are linked together into chains along [010] by O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions. There is a short Br⋯O contact [3.029 (2) Å]. The crystal structure also features C-H⋯π inter-actions involving the benzene ring of the anion.
在标题水合盐C₁₅H₁₆NO₂⁺·C₆H₄BrO₃S⁻·H₂O中，阳离子相对于乙烯基键呈E构象且几乎呈平面状，吡啶鎓环和苯环平面之间的二面角为2.62 (12)°。甲氧基取代基与其相连的苯环平面略有偏离[Cₘₑₜₕₙₗ-O-C-C扭转角 = -11.6 (6)°]。在晶体中，阳离子、阴离子和水分子通过O-H⋯O氢键和弱C-H⋯O相互作用沿[010]方向连接成链。存在一个短的Br⋯O接触[3.029 (2) Å]。晶体结构还具有涉及阴离子苯环的C-H⋯π相互作用。
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