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

Kumara, Karthik and Naveen, S. and Lokeshwari, D. M. and Ajay Kumar, K. and Lokanath, N. K. (2017) Crystal structure studies and hirshfeld surface analysis of 5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide. Chemical Data Collections, 9-10. 251 - 262. ISSN 2405-8300

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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.

Item Type: Article
Uncontrolled Keywords: Crystal structure, X-ray diffraction, Hirshfeld surface analysis, Fingerprint plots,
Subjects: D Physical Science > Physics
Divisions: Department of > Physics
Depositing User: MUL SWAPNA user
Date Deposited: 06 Jun 2019 10:39
Last Modified: 28 Jun 2019 06:20

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