A new compound, [Ni（Hdctrz）（H2O）4]（1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid）, has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysi...A new compound, [Ni（Hdctrz）（H2O）4]（1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid）, has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysis and single-crystal X-ray diffraction. Compound 1 crystallizes in monoclinic, space group P21/c with a = 6.871（1）, b = 11.468（1）, c = 12.178（1） A, b = 101.291（1）o, V = 941.01（16） A3, Z = 4, C4H9N3O8Ni, Mr = 285.85, Dc = 2.018 g·cm–3, m = 2.10 mm–1, F（000） = 584, GOOF = 1.025, the final R = 0.0515 and wR = 0.2125 for 1404 observed reflections（I 〉 2s（I））. The crystal structure is assembled by a slightly distorted {NiNO5} octahedral geometry and hydrogen bonds viz. N–H…O, O–H…O, C–O…π and π···π weak interactions. A rare π···π interaction from triazolate and carboxylate is affirmed through the molecular orbitals（MO） of three adjacent Ni CN molecules. The 3D Hirshfeld surface analysis was employed to gain additional insight into the interactions responsible for the packing of compound 1. Quantitative examination of 2D fingerprint plots revealed, amongst others, the dominating participation of O···H, N···H and π···π interactions in the molecular packing.展开更多
This reaction provided an efficient method to synthesize C-furanoside derivatives in high yields and stereospecificity under mild conditions. The cyclization mechanism regarding benzyl group as a leaving group was dis...This reaction provided an efficient method to synthesize C-furanoside derivatives in high yields and stereospecificity under mild conditions. The cyclization mechanism regarding benzyl group as a leaving group was discussed and their stereochemistry was deduced by H-1-H-1 NOESY data.展开更多
Sixteen new compounds containing 1\%H\%\|1,2,4\|triazole group were synthesized through \{C\|alkylation\} of \%α\%\|(1\%H\%\|1,2,4\|triazol\|1\|yl) pinacolone (or 1\|arylethanone) with arylthioalkyl bromide and their...Sixteen new compounds containing 1\%H\%\|1,2,4\|triazole group were synthesized through \{C\|alkylation\} of \%α\%\|(1\%H\%\|1,2,4\|triazol\|1\|yl) pinacolone (or 1\|arylethanone) with arylthioalkyl bromide and their structures were confirmed by \{\}\+1H NMR spectra, IR, MS and elemental analysis. Preliminary biological test shows that the synthesized compounds exhibited some fungicidal activity.展开更多
基金Supported by the National Natural Science Foundation of China(No.21571118)Shanxi Scholarship Council of China(2013-026)
文摘A new compound, [Ni（Hdctrz）（H2O）4]（1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid）, has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysis and single-crystal X-ray diffraction. Compound 1 crystallizes in monoclinic, space group P21/c with a = 6.871（1）, b = 11.468（1）, c = 12.178（1） A, b = 101.291（1）o, V = 941.01（16） A3, Z = 4, C4H9N3O8Ni, Mr = 285.85, Dc = 2.018 g·cm–3, m = 2.10 mm–1, F（000） = 584, GOOF = 1.025, the final R = 0.0515 and wR = 0.2125 for 1404 observed reflections（I 〉 2s（I））. The crystal structure is assembled by a slightly distorted {NiNO5} octahedral geometry and hydrogen bonds viz. N–H…O, O–H…O, C–O…π and π···π weak interactions. A rare π···π interaction from triazolate and carboxylate is affirmed through the molecular orbitals（MO） of three adjacent Ni CN molecules. The 3D Hirshfeld surface analysis was employed to gain additional insight into the interactions responsible for the packing of compound 1. Quantitative examination of 2D fingerprint plots revealed, amongst others, the dominating participation of O···H, N···H and π···π interactions in the molecular packing.
基金Project supported by the National Natural Science Foundation of China and the State Science and Technology Commission of China.
文摘This reaction provided an efficient method to synthesize C-furanoside derivatives in high yields and stereospecificity under mild conditions. The cyclization mechanism regarding benzyl group as a leaving group was discussed and their stereochemistry was deduced by H-1-H-1 NOESY data.
文摘Sixteen new compounds containing 1\%H\%\|1,2,4\|triazole group were synthesized through \{C\|alkylation\} of \%α\%\|(1\%H\%\|1,2,4\|triazol\|1\|yl) pinacolone (or 1\|arylethanone) with arylthioalkyl bromide and their structures were confirmed by \{\}\+1H NMR spectra, IR, MS and elemental analysis. Preliminary biological test shows that the synthesized compounds exhibited some fungicidal activity.
