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Synthesis of two 1,3,4-thiadiazole compounds: Crystal structure,theoretical and antifungal activity study
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نویسنده
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wang q. ,shen z.-h. ,sun z.-h. ,weng j.-q. ,tan c.-x. ,liu x.-h. ,zhang y.-g.
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منبع
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journal of the chemical society of pakistan - 2017 - دوره : 39 - شماره : 4 - صفحه:524 -531
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چکیده
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Two novel 1,3,4-thiadiazole compounds,c15h10n4s2 (5a) and c18h19n3s2 (5b) were designed and synthesized by reactions of key intermediate 5-(pyridin-4-yl)-1,3,4-thiadiazole-2-thiol and two substituted benzyl chloride (4-t-bu and 3-cn). the two 1,3,4-thiadiazole structures were confirmed by 1h-nmr,ms,elemental analyses and x-ray diffraction. compound 5a is triclinic with space group p-1 and cell constants: a = 6.1426 (7),b = 8.5323 (14),c = 13.840 (2) å,α = 90.199 (12),β = 90.002 (11),γ =106.762 (13)°,dc = 1.484 g/cm3,z = 2,v = 694.52 (17) å3,the final r = 0.0400 and wr = 0.111 for 1786 observed reflections with i > 2σ(i). compound 5b is triclinic with space group p2(1)/c and cell constants: a = 10.490 (5),b = 19.818 (10),c = 8.825(5) å,α = 90,β = 98.989(10),γ =90°,dc = 1.252 g/cm3,z = 4,v = 1812.2(16) å3,the final r = 0.0630 and wr = 0.192 for 2023 observed reflections with i > 2σ(i). theoretical calculation was carried out by dft method using 6-31g basis set. the compounds also possessed moderate fungicidal activity.
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کلیدواژه
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4-thiadiazole; Crystal structure; DFT; Fungicidal activities; Pyridine; Synthesis
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آدرس
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college of chemical engineering,zhejiang university of technology,hangzhou,zhejiang, China, college of chemical engineering,zhejiang university of technology,hangzhou,zhejiang, China, college of chemical engineering,zhejiang university of technology,hangzhou,zhejiang, China, college of chemical engineering,zhejiang university of technology,hangzhou,zhejiang, China, college of chemical engineering,zhejiang university of technology,hangzhou,zhejiang, China, college of chemical engineering,zhejiang university of technology,hangzhou,zhejiang, China, biology institute of shandong academy of science,jinan, China
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Authors
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