Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-di-amine

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Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-di-amine

机译：5-氯-N1-（5-苯基-1H-吡唑-3-基）苯-1,2-二胺的晶体结构

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The title compound, C15H13ClN4, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit, which are far from planar as a result of steric repulsion between the rings. The benzene and phenyl rings are inclined to the central pyrazole ring by 46.64?(10) and 17.87?(10)° in mol-ecule A, and by 40.02?(10) and 14.18?(10)° in mol-ecule B. The aromatic rings are inclined to one another by 58.77?(9)° in mol-ecule A, and 36.95?(8)° in mol-ecule B. In the crystal, the A and B mol-ecules are linked by two pairs of N—H?N hydrogen bonds forming A–B dimers. These are further linked by a fifth N—H?N hydrogen bond, forming tetra-mer-like units that stack along the a-axis direction, forming columns, which are in turn linked by C—H?π inter-actions, forming layers parallel to the ac plane.

机译：标题化合物C15H13ClN4在不对称单元中以两个独立的分子（A和B）结晶，由于环之间的空间排斥，它们远离平面。苯环和苯环相对于中心吡唑环的摩尔分子A倾斜46.64？（10）和17.87？（10）°，以及摩尔分子B倾斜40.02？（10）和14.18？（10）°芳香环在分子A中相互倾斜58.77？（9）°，在分子B中相互倾斜36.95？（8）°在晶体中，A和B分子相互连接两个N–H？N对氢键形成A–B二聚体。它们进一步通过第五个NH 3 H氢键连接，形成沿a轴方向堆叠的四聚体状单元，形成柱，这些柱又通过CH3π相互作用连接，形成平行于交流平面的层。

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《Acta Crystallographica Section E: Crystallographic Communications》 |2017年第6期|共4页
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Crystal structure of 5-chloro-N1-(5-phenyl-1H-pyrazol-3-yl)benzene-1,2-di-amine

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