Crystal structure and Hirshfeld surface analysis of 1-(2,4-di-chloro-benz-yl)-5-methyl- N -(thio-phene-2-sulfon-yl)-1 H -pyrazole-3-carboxamide
In the title compound, C H Cl N O S , 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...
Gespeichert in:
Veröffentlicht in: | Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2018-05, Vol.74 (Pt 5), p.747-751 |
---|---|
Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Zusammenfassung: | In the title compound, C
H
Cl
N
O
S
, 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
(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
(8) and
(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⋯π inter-actions and π-π 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. |
---|---|
ISSN: | 2056-9890 2056-9890 |
DOI: | 10.1107/S2056989018006242 |