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

ABSTRACT: 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?? inter-actions, forming layers parallel to the ac plane.

SUBMITTER: Yartsev Y 

PROVIDER: S-EPMC5458314 | biostudies-other | 2017 Jun

REPOSITORIES: biostudies-other

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Crystal structure of 5-chloro-<i>N</i><sup>1</sup>-(5-phenyl-1<i>H</i>-pyrazol-3-yl)benzene-1,2-di-amine.

Yartsev Yegor Y   Palchikov Vitaliy V   Gaponov Alexandr A   Shishkina Svitlana S  

Acta crystallographica. Section E, Crystallographic communications 20170526 Pt 6

The title compound, C<sub>15</sub>H<sub>13</sub>ClN<sub>4</sub>, crystallizes with two independent mol-ecules (<i>A</i> and <i>B</i>) 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 <i>A</i>, and by 40.02 (10) and 14.18 (10)° in mol-ecule <i>B</i>. The aromatic rings are inclined to one another by 58.77 (9)° in mol-ecule <i>A</i>,  ...[more]

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