Synthesis and structural characterization of 3-1-4-(2-methylpropyl)phenyl ethyl-6-(4-fluorophenyl)-1,2,4-triazolo3,4-b-1,3,4-thiadiazole

Gundogdu Gulsum; Karayel Arzu; Aytac Sevim PenTozkoparan BirsenKaynak Filiz Betul

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Synthesis and structural characterization of 3-1-4-(2-methylpropyl)phenyl ethyl-6-(4-fluorophenyl)-1,2,4-triazolo3,4-b-1,3,4-thiadiazole

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3-1-4-(2-Methylpropyephenyl ethyl-6-(4-fluorophenyl)-1,2,4-triazolo 3,4-b -1,3,4-thiadiazole (C21H21FN4S) has been synthesized as a member of a series of triazolothiadiazoles having NSAIDs moieties with cytotoxic activity. The crystal structure of this new compound has been solved and refined using conventional laboratory X-ray powder diffraction data and optimized using density functional techniques. The final structure solution was achieved by Rietveld refinement using soft restraints on all non-H atom bond lengths and angles. This compound crystallizes in P (1) over bar space group, with the unit cell parameters a= 5.5880(4) angstrom, b = 9.3074(7) angstrom, c = 19.497(4) angstrom, alpha= 99.311 (10)degrees, beta= 91.925(9)degrees, gamma= 98.199(6)degrees, and V= 988.8(2) angstrom(3). To complement and verify the structure solution of the compound, the density functional theory (DFT) calculations were performed by using the local density approximation and the generalized gradient approximation for exchange-correlation energy. In order to see the effect of the van der Waals interactions on the electronic structure, the relevant structure was also optimized with B3LYP-D2, PBE-D2, and optB88-vdW functionals. The refined crystal structure was confirmed by the DFT calculations. The best agreement with the experimental structure was achieved by optB88-vdW functional. (C) 2019 International Centre for Diffraction Data.

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《Powder diffraction》 |2019年第4期|325-330|共6页
作者
Gundogdu Gulsum; Karayel Arzu; Aytac Sevim PenTozkoparan BirsenKaynak Filiz Betul;
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作者单位

Hacettepe Univ, Fac Engn, Dept Phys Engn, TR-06800 Ankara, Turkey;

Hitit Univ, Fac Arts & Sci, Dept Phys, TR-19030 Corum, Turkey;

Hacettepe Univ, Fac Pharm, Dept Pharmaceut Chem, TR-06100 Ankara, Turkey;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);
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正文语种英语
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关键词
1; 2; 4-triazolo3; 4-b-1; 3; 4-thiadiazole derivatives; laboratory X-ray powder diffraction; Rietveld refinement; crystal structure; DFT;

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Synthesis and structural characterization of 3-1-4-(2-methylpropyl)phenyl ethyl-6-(4-fluorophenyl)-1,2,4-triazolo3,4-b-1,3,4-thiadiazole

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