Citation:
WEN Hui-Liang, KANG Jing-Jing, DAI Bing, DENG Rui-Hong, HU Hai-Wei. Syntheses, Crystal Structures and Antibacterial Activities of 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic Acid and Its Copper(Ⅱ) Compound[J]. Chinese Journal of Structural Chemistry,
2015, 34(1): 33-40.
doi:
10.14102/j.cnki.0254-5861.2011-0447
Syntheses, Crystal Structures and Antibacterial Activities of 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic Acid and Its Copper(Ⅱ) Compound
摘要:
The title compounds 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (C11H9ClN2O2, HL) (1) and [Cu(L)2(H2O)] (2) were prepared and structurally characterized by elemental analysis, IR and single-crystal X-ray diffraction. Compound 1 (C11H9ClN2O2) crystallizes in the monoclinic system, space group P21/n with a=7.249(3), b=20.515(10), c=7.249(3), β=96.30°, V=1071.6(9)Å3, Z=4, Mr=236.65, Dc=1.467 g/cm3, F(000)=488, GOOF=1.029, μ=0.341 mm-1, the final R=0.0736 and wR=0.1966 for 1500 observed reflections with I>2σ(I). Compound 2 (C22H18Cl2CuN4O5) crystallizes in the monoclinic system, space group P21/c with a=7.2931(6), b=24.548(2), c=13.2726(11), β=99.4040(10)°, V=2344.2(3)Å3, Z=4, Mr=552.84, Dc=1.566 g/cm3, F(000)=1124, GOOF=1.050, μ=1.201 mm-1, the final R=0.0376 and wR=0.1000 for 3626 observed reflections with I>2σ(I). 1 and 2 are connected through hydrogen bonding interactions to generate 2D and 3D supramolecular structures, respectively. Moreover, the preliminary antibacterial activities of 1 and 2 against the gram positive bacteria (S. aureus, C. albicans and B. subtilis) and gram negative bacteria (E. coli and P. aeruginosa) have been tested by using the microdilution method, and the results indicate that 2 is more active than 1 against the tested bacteria.
English
Syntheses, Crystal Structures and Antibacterial Activities of 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic Acid and Its Copper(Ⅱ) Compound
Abstract:
The title compounds 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (C11H9ClN2O2, HL) (1) and [Cu(L)2(H2O)] (2) were prepared and structurally characterized by elemental analysis, IR and single-crystal X-ray diffraction. Compound 1 (C11H9ClN2O2) crystallizes in the monoclinic system, space group P21/n with a=7.249(3), b=20.515(10), c=7.249(3), β=96.30°, V=1071.6(9)Å3, Z=4, Mr=236.65, Dc=1.467 g/cm3, F(000)=488, GOOF=1.029, μ=0.341 mm-1, the final R=0.0736 and wR=0.1966 for 1500 observed reflections with I>2σ(I). Compound 2 (C22H18Cl2CuN4O5) crystallizes in the monoclinic system, space group P21/c with a=7.2931(6), b=24.548(2), c=13.2726(11), β=99.4040(10)°, V=2344.2(3)Å3, Z=4, Mr=552.84, Dc=1.566 g/cm3, F(000)=1124, GOOF=1.050, μ=1.201 mm-1, the final R=0.0376 and wR=0.1000 for 3626 observed reflections with I>2σ(I). 1 and 2 are connected through hydrogen bonding interactions to generate 2D and 3D supramolecular structures, respectively. Moreover, the preliminary antibacterial activities of 1 and 2 against the gram positive bacteria (S. aureus, C. albicans and B. subtilis) and gram negative bacteria (E. coli and P. aeruginosa) have been tested by using the microdilution method, and the results indicate that 2 is more active than 1 against the tested bacteria.
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Key words:
- pyrazole carboxylic acid
- / copper compound
- / helix chain
- / crystal structure
- / antibacterial activity
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