首页> 外文期刊>IUCrData >Ethyl 4,6-di-methyl-3-oxo-2-phenyl-3,7-di-hydro-2H-pyrazolo-[3,4-b]pyridine-5-carboxyl-ate monohydrate
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Ethyl 4,6-di-methyl-3-oxo-2-phenyl-3,7-di-hydro-2H-pyrazolo-[3,4-b]pyridine-5-carboxyl-ate monohydrate

机译:4,6-二甲基-3-氧-2-苯基-3,7-二氢-2H-吡唑乙基-[3,4-b]吡啶-5-羧酸酯一水合物

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In the title compound, C17H17N3O3·H2O, the dihedral angle between the 4,6-dimethyl-pyrazolo-[3,4-b]pyridine-3-one unit [maximum deviation = 0.048?(2)??] and the phenyl ring is 5.1?(1)°. The structure is characterized by disorder of the carboxyl-ate O atoms, which are split into two parts with a major component of 0.898?(4). In the crystal, the organic mol-ecules and lattice water mol-ecules are linked?via?O—H?O, O—H?N and N—H?O hydrogen bonds. The mol-ecules are also linked by C—H?π?and weak offset?π–π?stacking inter-actions, forming sheets parallel to (001).
机译:在标题化合物C17H17N3O3·H2O中,4,6-二甲基-吡唑并-[3,4-b]吡啶-3-一单元[最大偏差=0.048π(2)π]与苯基之间的二面角环是5.1?(1)°。该结构的特征是羧基O原子无序,分为两个部分,主要成分为0.898?(4)。在晶体中,有机分子和晶格水分子通过OH-H 2 O,OH-N和NH 3 O氢键连接。分子也通过CH-ππ和弱偏置π-ππ堆积相互作用连接,形成平行于(001)的片。

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