N-（2,3-Dimethyl-phenyl）-N＇-（methoxyl formyl）thiourea was synthesized by the reacting of 2,3-dimethylaniline,potassium thiocyanate（KSCN） and methyl chloroformate（ClCOOCH 3）.Single crystal was obtained by slowl...N-（2,3-Dimethyl-phenyl）-N＇-（methoxyl formyl）thiourea was synthesized by the reacting of 2,3-dimethylaniline,potassium thiocyanate（KSCN） and methyl chloroformate（ClCOOCH 3）.Single crystal was obtained by slowly evaporation solvent at room temperature.The structure was characterized by elemental analysis,IR and X-ray crystalography.The compound crystallized：a triclinic system with space group Pī,a=0.83440（12） nm,b=0.89113（13） nm,c=0.93015（13） nm,α=76.548（2） o,β=63.906（2） o,γ=82.538（2） o,V=0.60379（15） nm 3,Z=2,D c =1.311 mg/m 3,F（000）=252,μ=0.256 mm-1,R 1 =0.0379,wR 2 =0.0919.The specific heat capacity of the title compound was determined by a Micro-DSC method,and the specific heat capacity was 1.25 J·g-1 ·K-1 at 298.15 K.Thermodynamic functions,relative to those at the standard temperature of 298.15 K,were calculated via thermodynamic relationship.The thermal behavior of the title compound under a non-isothermal condition was studied by differential scanning calorimetry/thermogravimetric（DSC/TG） method.There was an obvious endothermic peak in the DSC curve,the peak temperature was 479.43 K.The compound mass loss was 89.94% observed from the TG curve.展开更多
The title compound C2N5H6＋C6N3O7H2-was synthesized by the reaction of 3,5-diamino-1,2,4-triazole and picric acid in the mixture of ethanol and water solution.Single crystals suitable for X-ray measurement were obtain...The title compound C2N5H6＋C6N3O7H2-was synthesized by the reaction of 3,5-diamino-1,2,4-triazole and picric acid in the mixture of ethanol and water solution.Single crystals suitable for X-ray measurement were obtained at room temperature.The structure was characterized by elemental analysis and IR and determined by X-ray diffraction analysis.Crystallographic data：C8N8H8O7,Mr = 328.22,monoclinic,space group C2/c with a = 22.815（2）,b = 4.8086（5）,c = 22.564（2）,β = 93.976（2）°,V = 2469.6（4）3,Dc = 1.766 g/cm3,Z = 8,μ = 0.156 mm-1,F（000） = 1344,the final R= 0.0309,wR= 0.0864.展开更多
A new Zn（II） complex, [ZnL2Br2] （L = triadimenol） was synthesized by the reaction of ZnBr2 with the commercial fungicide of triadimenol, then characterized by elemental analysis, IR spectroscopy and single-crystal...A new Zn（II） complex, [ZnL2Br2] （L = triadimenol） was synthesized by the reaction of ZnBr2 with the commercial fungicide of triadimenol, then characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. The crystal structure shows that the complex [ZnL2Br2] crystallizes in orthorhombic, Pnam space group with a = 11.263（2）, b = 8.4478（15）, c = 36.125 （7） A, V = 3437.2 （11 ） ,A Z = 4, C28H36Br2C12N604Zn, Mr = 816.72, Dc = 1.578 g/cm3, F（000） = 1648,μ = 3.236 mm-1, the final R = 0.0388 and wR = 0.0879 for 2399 observed reflections with I 〉 2σ（/）. The central metals adopt square plane coordination geometry. And intermolecular hydrogen bonds connect Zn（Ⅱ） into a one-dimensional chain. In addition, the title complex and triadimenol were screened for antifungal activities against four selected fungi using the mycelial growth rate method. The results indicate that the complex synthesized shows better antifungal activities than the ligand triadimenol.展开更多
4-（4,6-Dimethoxyl-pyrimidin-2-yl）-3-thiourea carboxylic acid ethyl ester was synthesized by the reaction of 2-amino-4,6-dimethoxyl pyrimidine, potassium thiocyanate and methyl chloroformate in ethyl acetate. Single ...4-（4,6-Dimethoxyl-pyrimidin-2-yl）-3-thiourea carboxylic acid ethyl ester was synthesized by the reaction of 2-amino-4,6-dimethoxyl pyrimidine, potassium thiocyanate and methyl chloroformate in ethyl acetate. Single crystals suitable for X-ray measurement were obtained by recrystallization with the solvent of dimethyl formamide at room temperature. The crystal structure was determined by X-ray diffraction analysis. Crystallographic data： C10H14N4O4S, M, = 286.31, monoclinic, space group C2/c with a = 2.5309（3）, b = 0.67682（6）, c = 1.74237（19） nm, β = 114.744（3）°, V= 2.7106（5） nm3, Dc = 1.403 g/cm3, p = 0.225 mm-1, F（000） = 1200, Z= 8, R= 0.0514 and wR= 0.1529.展开更多
A new high-energy organic magnesium salt [Mg（H2O）6]（BTATz）·2H2O[BTATz=3,6-bis（1H-1,2,3,4-tetrazol-5-yl-amino）-1,2,4,5-tetrazine] was synthesized and characterized by elemental analysis and Fourier transform...A new high-energy organic magnesium salt [Mg（H2O）6]（BTATz）·2H2O[BTATz=3,6-bis（1H-1,2,3,4-tetrazol-5-yl-amino）-1,2,4,5-tetrazine] was synthesized and characterized by elemental analysis and Fourier transform infrared（FTIR） spectrometry.Its crystal structure was determined by X-ray single crystal diffraction.The crystal belongs to monoclinic system with space group C2/c and a=2.1329（7） nm,b=0.52275（16） nm,c=1.5909（5） nm,β=100.471（6）°,V=1.7443（9） nm3,Z=4,μ=0.361 mm-1,F（000）=900 and Dc=1.644 g/cm3.Meanwhile,the thermal behavior of [Mg（H2O）6]（BTATz）·2H2O was studied under the non-isothermal conditions by differential scanning calorimetry（DSC） and thermalgravity-differential thermalgravity（TG-DTG） methods.The enthalpy,apparent activation energy and per-exponential factor of the main exothermic decomposition reaction are 898.88 J/g,139.2 kJ/mol and 1010.48 S-1,respectively.The values of the self-accelerating decomposition temperature（TsADT）,the thermal ignition temperature（TTIT） and the critical temperature of thermal explosion（Tb） for [Mg（H2O）6]（BTATz）.2H2O are 515.13,532.08 and 565.99 K,respectively.展开更多
[Zn（phen）3]·ZTO-6H2O（1） and [Cu（phen）3]·ZTO·6H2O（2） were synthesized by the reaction of ZnCNO3）2·6H2O/Cu（NO3）2·3H2O with 4,4-azo-1H-1,2,4-triazol-5-one（ZTO） and 1,10-phenanthrolin...[Zn（phen）3]·ZTO-6H2O（1） and [Cu（phen）3]·ZTO·6H2O（2） were synthesized by the reaction of ZnCNO3）2·6H2O/Cu（NO3）2·3H2O with 4,4-azo-1H-1,2,4-triazol-5-one（ZTO） and 1,10-phenanthroline（phen）. The two compounds were characterized by elemental analysis and IR spectrum analysis, respectively. Compound 1 was also characterized by single crystal X-ray diffraction analysis. For compound l, the coordination geometry around the Zn^2＋ is a distorted octahedron, with the bite angles of 76.7（3）°-77.6（4）° for all three phen ligands. Moreover, the thermal behaviors and thermal decomposition kinetics were studied and analyzed. Besides, thermal stability and safety parameters（TsADT, Tb） are 164.7 and 166.4℃ for compound 1, and 149.6 and 150.8℃ for compound 2, respectively.展开更多
基金Supported by the National Natural Science Foundation of China(No.20571060)the Natural Science Foundation of Shaanxi Province,China(No.2007B08)
文摘N-（2,3-Dimethyl-phenyl）-N＇-（methoxyl formyl）thiourea was synthesized by the reacting of 2,3-dimethylaniline,potassium thiocyanate（KSCN） and methyl chloroformate（ClCOOCH 3）.Single crystal was obtained by slowly evaporation solvent at room temperature.The structure was characterized by elemental analysis,IR and X-ray crystalography.The compound crystallized：a triclinic system with space group Pī,a=0.83440（12） nm,b=0.89113（13） nm,c=0.93015（13） nm,α=76.548（2） o,β=63.906（2） o,γ=82.538（2） o,V=0.60379（15） nm 3,Z=2,D c =1.311 mg/m 3,F（000）=252,μ=0.256 mm-1,R 1 =0.0379,wR 2 =0.0919.The specific heat capacity of the title compound was determined by a Micro-DSC method,and the specific heat capacity was 1.25 J·g-1 ·K-1 at 298.15 K.Thermodynamic functions,relative to those at the standard temperature of 298.15 K,were calculated via thermodynamic relationship.The thermal behavior of the title compound under a non-isothermal condition was studied by differential scanning calorimetry/thermogravimetric（DSC/TG） method.There was an obvious endothermic peak in the DSC curve,the peak temperature was 479.43 K.The compound mass loss was 89.94% observed from the TG curve.
基金Supported by the National Natural Science Foundation of China (No. 20803058)2008 Annual Equipment Fund Projects Focused on Pre-inquiry (No. 9140A28020308BQ3402)Science and Technology Foundation of Northwest University of China (No. NG0908)
文摘The title compound C2N5H6＋C6N3O7H2-was synthesized by the reaction of 3,5-diamino-1,2,4-triazole and picric acid in the mixture of ethanol and water solution.Single crystals suitable for X-ray measurement were obtained at room temperature.The structure was characterized by elemental analysis and IR and determined by X-ray diffraction analysis.Crystallographic data：C8N8H8O7,Mr = 328.22,monoclinic,space group C2/c with a = 22.815（2）,b = 4.8086（5）,c = 22.564（2）,β = 93.976（2）°,V = 2469.6（4）3,Dc = 1.766 g/cm3,Z = 8,μ = 0.156 mm-1,F（000） = 1344,the final R= 0.0309,wR= 0.0864.
基金the National Natural Science Foundation(21373161)New Century Excellent Talents in University of Ministry of Education of China(NCET-12-1047)
文摘A new Zn（II） complex, [ZnL2Br2] （L = triadimenol） was synthesized by the reaction of ZnBr2 with the commercial fungicide of triadimenol, then characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. The crystal structure shows that the complex [ZnL2Br2] crystallizes in orthorhombic, Pnam space group with a = 11.263（2）, b = 8.4478（15）, c = 36.125 （7） A, V = 3437.2 （11 ） ,A Z = 4, C28H36Br2C12N604Zn, Mr = 816.72, Dc = 1.578 g/cm3, F（000） = 1648,μ = 3.236 mm-1, the final R = 0.0388 and wR = 0.0879 for 2399 observed reflections with I 〉 2σ（/）. The central metals adopt square plane coordination geometry. And intermolecular hydrogen bonds connect Zn（Ⅱ） into a one-dimensional chain. In addition, the title complex and triadimenol were screened for antifungal activities against four selected fungi using the mycelial growth rate method. The results indicate that the complex synthesized shows better antifungal activities than the ligand triadimenol.
基金supported by the National Natural Science Foundation of China (20571060)Natural Science Foundation of Shaanxi Province (2007B08)Education Committee of Shaanxi Province (05JK294)
文摘4-（4,6-Dimethoxyl-pyrimidin-2-yl）-3-thiourea carboxylic acid ethyl ester was synthesized by the reaction of 2-amino-4,6-dimethoxyl pyrimidine, potassium thiocyanate and methyl chloroformate in ethyl acetate. Single crystals suitable for X-ray measurement were obtained by recrystallization with the solvent of dimethyl formamide at room temperature. The crystal structure was determined by X-ray diffraction analysis. Crystallographic data： C10H14N4O4S, M, = 286.31, monoclinic, space group C2/c with a = 2.5309（3）, b = 0.67682（6）, c = 1.74237（19） nm, β = 114.744（3）°, V= 2.7106（5） nm3, Dc = 1.403 g/cm3, p = 0.225 mm-1, F（000） = 1200, Z= 8, R= 0.0514 and wR= 0.1529.
基金Project Supported by the National Natural Science Foundation of China （No. 20803058） and the Natural Science Foundation of Shaanxi Province （No. 2007B08）.
文摘Guanidimium-4,4-azo-1-hydro-1,2,4-triazol-5-one (GZTO 瑣牵 ? 穡? 潣灭畯摮琻敨浲 ' 覕珮 I 瑳祲？
基金Supported by the National Natural Science Foundation of China（No.21101127）, the Natural Science Basic Research Plan in Shaanxi Province of China（No.2011JQ2002）, the China Postdoctoral Science Foundation Funded Proj ect（No.20110491676）, the National Defense Pre-research Foundation of China（No.9140A28020111BQ3401） and the National Defense Pre-research Foun-dation of China（No.A312011005）.
文摘A new high-energy organic magnesium salt [Mg（H2O）6]（BTATz）·2H2O[BTATz=3,6-bis（1H-1,2,3,4-tetrazol-5-yl-amino）-1,2,4,5-tetrazine] was synthesized and characterized by elemental analysis and Fourier transform infrared（FTIR） spectrometry.Its crystal structure was determined by X-ray single crystal diffraction.The crystal belongs to monoclinic system with space group C2/c and a=2.1329（7） nm,b=0.52275（16） nm,c=1.5909（5） nm,β=100.471（6）°,V=1.7443（9） nm3,Z=4,μ=0.361 mm-1,F（000）=900 and Dc=1.644 g/cm3.Meanwhile,the thermal behavior of [Mg（H2O）6]（BTATz）·2H2O was studied under the non-isothermal conditions by differential scanning calorimetry（DSC） and thermalgravity-differential thermalgravity（TG-DTG） methods.The enthalpy,apparent activation energy and per-exponential factor of the main exothermic decomposition reaction are 898.88 J/g,139.2 kJ/mol and 1010.48 S-1,respectively.The values of the self-accelerating decomposition temperature（TsADT）,the thermal ignition temperature（TTIT） and the critical temperature of thermal explosion（Tb） for [Mg（H2O）6]（BTATz）.2H2O are 515.13,532.08 and 565.99 K,respectively.
文摘[Zn（phen）3]·ZTO-6H2O（1） and [Cu（phen）3]·ZTO·6H2O（2） were synthesized by the reaction of ZnCNO3）2·6H2O/Cu（NO3）2·3H2O with 4,4-azo-1H-1,2,4-triazol-5-one（ZTO） and 1,10-phenanthroline（phen）. The two compounds were characterized by elemental analysis and IR spectrum analysis, respectively. Compound 1 was also characterized by single crystal X-ray diffraction analysis. For compound l, the coordination geometry around the Zn^2＋ is a distorted octahedron, with the bite angles of 76.7（3）°-77.6（4）° for all three phen ligands. Moreover, the thermal behaviors and thermal decomposition kinetics were studied and analyzed. Besides, thermal stability and safety parameters（TsADT, Tb） are 164.7 and 166.4℃ for compound 1, and 149.6 and 150.8℃ for compound 2, respectively.
