K. Kumara, Naveen Shivalingegowda, Lokeshwari D. Mahadevaswamy
Aug 1, 2017
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Chemical Data Collections
Abstract
Abstract The compound, 5 - (4 - Methoxyphenyl) - 3 - (thiophen - 2 - yl) - 4,5 - dihydro - 1 H - pyrazole - 1 - carbothioamide was synthesized by the reaction of 3-(4-methoxyphenyl)-1-(thiophen-2-yl)prop-2-en-1-one and thiosemicarbazide and characterized by single crystal X-ray diffraction studies. The compound C 15 H 15 N 3 OS 2 crystallizes in the monoclinic crystal system, in C 2 /c space group with unit cell parameters a = 31.3045(8) A, b = 9.8855(3) A, c = 20.5829(5) A, β = 101.8530(10) o , Z = 16, V = 6233.8(3) A 3 . The crystal structure revealed the presence of a three dimensional network, in which C—H•••O and N—H•••S chains build up two dimensional arrays, which are extended to 3D network through C—H •••Cg interactions . The structure also exhibits intramolecular hydrogen bonds of the type N—H•••N and C—H•••N which contributes to the crystal packing. Further, Hirshfeld surface studies reveals the nature of intermolecular contacts; the importance of the molecular interactions are established from d norm , shape index and fingerprint plot, which provides the information about the percentage contribution of the individual intermolecular contacts to the surface.