Abstract
C29H25FN6S, triclinic, P1̅, a = 7.5726(8) Å, b = 11.1428(13) Å, c = 16.412(2) Å, α = 91.823(5)°, β = 102.277(5)°, γ = 106.692(4)°, V = 1289.8(3) Å3, Z = 2, Rgt(F) = 0.079, wRref(F2) = 0.205, T = 296 K.
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Zeitschrift für Kristallographie - New Crystal Structures
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Crystal structure of 2-(5-(4-fluorophenyl)-3-p-tolyl-4,5-dihydro-1H-pyrazol-1-yl)-4-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)thiazole, C29H25FN6S
Published Online: 2016-10-10 | DOI: https://doi.org/10.1515/ncrs-2016-0110
Open Access
This article offers supplementary material which is provided at the end of the article.
CCDC no.:: 1486462
The crystal structure is shown in the figure. Tables 1 and 2 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters.
Table 1
Data collection and handling.
Table 2
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).
Source of material
The title compound was synthesized from reaction of a mixture of 5-(4-fluorophenyl)-3-p-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide and 2-bromo-1-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)ethanone in ethanol under reflux for 2 h. The product obtained was filtered, washed with ethanol and dried to white colorless solid. Crystallization of the crude product using dimethylformamide gave colorless crystals (Mp. 251 °C).
Experimental details
Carbon-bound H atoms were placed in calculated positions and were included in the refinement in the riding model approximation. The H atoms of the methyl groups were allowed to rotate with a fixed angle around the C–C bond to best fit the experimental electron density.
Discussion
Triazole derivatives represent an important class of agrochemicals [1], [2]. Various heterocycles containing triazole ring have been synthesized [2], [3], [4], [5], [6], [7], [8], [9], [10]. They show a variety of interesting biological activities and can be used as antimicrobial agents [2], [3], [4], [5], [6], [7], [8], [9], [10].
The asymmetric unit contains one independent molecule in which the central thiazol ring (C11/C12/S1/C13/N4) makes small dihedral angels 6.11(3)° and 19.13(3)° with triazine (C9/C10/N1/N2/N3) and pyrazol (N5/N6/C14-C16) rings, respectively. The packing structure shows at least one non-classical hydrogen bond between C12—H12A…N3i with a H…N distance of 2.54 Å. Symmetry code: (i) −x+2, −y+2, −z+2.
Acknowledgements
The authors extend their appreciation to the College of Pharmacy Research Centre and the Deanship of Scientific Research at King Saud University for their funding of this research.
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About the article
Received: 2016-06-19
Accepted: 2016-09-23
Published Online: 2016-10-10
Published in Print: 2017-01-01
Citation Information: Zeitschrift für Kristallographie - New Crystal Structures, Volume 232, Issue 1, Pages 21–23, ISSN (Online) 2197-4578, ISSN (Print) 1433-7266, DOI: https://doi.org/10.1515/ncrs-2016-0110.
©2016 Hazem A. Ghabbour et al., published by De Gruyter.. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0
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