Data ArticleCrystal structure studies and Hirshfeld surface analysis of 5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

Add time:09/26/2019    Source:sciencedirect.com

The compound, 5-(4-Methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-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 C15H15N3OS2 crystallizes in the monoclinic crystal system, in C2/c space group with unit cell parameters a = 31.3045(8) Å, b = 9.8855(3) Å, c = 20.5829(5) Å, β = 101.8530(10)o, Z = 16, V = 6233.8(3) Å3. 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 dnorm, shape index and fingerprint plot, which provides the information about the percentage contribution of the individual intermolecular contacts to the surface.

We also recommend Trading Suppliers and Manufacturers of 5-(3-METHOXYPHENYL)-1,3,4-OXADIAZOL-2-AMINE (cas 1673-44-5). Pls Click Website Link as below: cas 1673-44-5 suppliers

Prev:Dioxidomolybdenum(VI) complexes chelated with N4-(3-methoxyphenyl) thiosemicarbazone as molybdenum(IV) precursors in oxygen atom transfer process and oxidation of styrene
Next:Data ArticleSynthesis, spectral and X-ray crystal structure of 3-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carboxamide: Hirshfeld surface, DFT calculations and thermo-optical studies)