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Crystal structure and Hirshfeld surface analysis of 1-(2,4-di-chloro-benz-yl)-5-methyl-N-(thio-phene-2-sulfon-yl)-1H-pyrazole-3-carboxamide.


ABSTRACT: In the title compound, C16H13Cl2N3O3S2, the thio-phene ring is disordered in a 0.762?(3):0.238?(3) ratio by an approximate 180° rotation of the ring around the S-C bond linking the ring to the sulfonyl unit. The di-chloro-benzene group is also disordered over two sets of sites with the same occupancy ratio. The mol-ecular conformation is stabilized by intra-molecular C-H?Cl and C-H?N hydrogen bonds, forming rings with graph-set notation S(5). In the crystal, pairs of mol-ecules are linked by N-H?O and C-H?O hydrogen bonds, forming inversion dimers with graph-set notation R22(8) and R12(11), which are connected by C-H?O hydrogen-bonding inter-actions into ribbons parallel to (100). The ribbons are further connected into a three-dimensional network by C-H?? inter-actions and ?-? stacking inter-actions between benzene and thio-phene rings, with centroid-to-centroid distances of 3.865?(2), 3.867?(7) and 3.853?(2)?Å. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.

SUBMITTER: Aydin A 

PROVIDER: S-EPMC5947501 | BioStudies | 2018-01-01T00:00:00Z

REPOSITORIES: biostudies

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