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Crystal structure and Hirshfeld surface analysis of 1-(2,4-dichlorobenzyl)-5-methyl-N-(thiophene-2-ylsulfonyl)-1H-pyrazole-3-carboxamide, C16H13Cl2N3O3S2       
Yazarlar
Prof. Dr. Abdullah AYDIN
Kastamonu Üniversitesi, Türkiye
Mehmet Akkurt
Erciyes Üniversitesi, Türkiye
Zehra Tuğçe Gür Maz
Gazi Üniversitesi, Türkiye
Erden Banoğlu
Gazi Üniversitesi, Türkiye
Özet
In the title compound, C16 H13 Cl2 N3 O3 S2, the thiophene 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 dichlorobenzene group is also disordered over two sets of sites with the same occupancy ratio. The molecular conformation is stabilized by intramolecular C - H...Cl and C - H...N hydrogen bonds, forming rings with graph-set notation S(5). In the crystal, pairs of molecules are linked by N - H...O and C - H...O hydrogen bonds, forming inversion dimers with graph-set notation R 2 2 (8) and R 1 2 (11), which are connected by C - H...O hydrogen-bonding interactions into ribbons parallel to (100). The ribbons are further connected into a three-dimensional network by C - H...π interactions and π-π stacking interactions between benzene and thiophene 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 quantify the supramolecular interactions.
Anahtar Kelimeler
1 H -pyrazole ring | crystal structure | dimer | disorder | hydrogen-bonding patterns | thiophene ring
Makale Türü Özgün Makale
Makale Alt Türü ESCI dergilerinde yayımlanan tam makale
Dergi Adı Acta Crystallographica Section E Crystallographic Communications
Dergi ISSN 2056-9890
Dergi Tarandığı Indeksler ESCI
Makale Dili İngilizce
Basım Tarihi 04-2018
Cilt No 74
Sayfalar 747 / 751
Doi Numarası 10.1107/S2056989018006242
Makale Linki http://dx.doi.org/10.1107/s2056989018006242