首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >3-(2-Chloro­ethyl)-2-methyl-4-oxo-4H-pyrido12-apyrimidinium 246-trinitro­phenolate
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3-(2-Chloro­ethyl)-2-methyl-4-oxo-4H-pyrido12-apyrimidinium 246-trinitro­phenolate

机译:3-(2-氯­乙基)-2-甲基-4-氧代-4H-吡啶12-a嘧啶246-三硝基­酚盐

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摘要

In the cation of the title salt, C11H12ClN2O+·C6H2N3O7 , the chloro­ethyl side chain is in a syn conformation, nearly orthogonal to the pyrimidine ring, with a dihedral angle of 78.9 (6)° between the plane of the chloro­ethyl chain and the pyrimidine ring. The dihedral angle between the fused rings is 4.3 (3)°. In the picrate anion, the benzene mean plane makes dihedral angles of 26.7 (1), 33.6 (2) and 5.3 (6)° with the two o-NO2 groups and the p-NO2 group, respectively. Extensive hydrogen-bond inter­actions occur between the cation–anion pair which help to establish the crystal packing. A three-center O⋯(H,H)—(N,C) acceptor hydrogen bond is observed between the phenolate O atom of the picrate anion and the amine and methyl groups of the cation. An N—H⋯(O,O) bifurcated hydrogen bond is observed between the amine group and two O atoms from the phenolate and o-NO2 groups.
机译:在标题盐C11H12ClN2O + ·C6H2N3O7 -的阳离子中,氯乙基侧链呈同构型,几乎与嘧啶环正交,二面角为氯乙基链的平面与嘧啶环之间的夹角为78.9(6)°。稠环之间的二面角为4.3°(3)°。在苦味阴离子中,苯的平均平面与两个o-NO2基团和p-NO2基团的二面角分别为26.7(1),33.6(2)和5.3(6)°。阳离子-阴离子对之间发生广泛的氢键相互作用,有助于建立晶体堆积。在苦味酸根阴离子的酚盐O原子与阳离子的胺和甲基之间观察到一个三中心的O⋯(H,H)-(N,C)受体氢键。在胺基与酚盐和o-NO2基团的两个O原子之间观察到N-H⋯(O,O)分叉的氢键。

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