Synthesis, Crystal Structure and Antimicrobial Activity of Ethyl 2-(1-cyclohexyl-4-phenyl-1H-1,2,3-triazol-5-yl)-2-oxoacetate

A novel 1,4,5-trisubstituted 1,2,3-triazole（C18H21N3O3） was synthesized by a one-pot three component reaction of 1-azidocyclohexane, 1-copper（I） phenylethyne and ethoxalyl chloride at room temperature. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P21/n with a = 12.8167（9）, b = 8.0966（6）, c = 16.7079（9） A, β = 98.716（2）°, Z = 4 and V = 1713.8（2）. In the crystal, the molecules are related by inversion and paired into dimers via C–H…O and C–O…C interactions involving（oxo） acetate groups. Furthermore, X-ray analysis results are compared with the optimized structure computed by using B3 LYP method with 6-311 G basis set. The calculated results showed that optimized geometry can well reproduce the crystal structure parameters. The bioassay results indicate that the compound has good antibacterial and antifungal activities.

One-pot Synthesis,Crystal Structures and Antimicrobial Activities of Two New 1,4-Disubstituted 1,2,3-Triazole-4-Carboxylates

Two new 1,4-disubstituted 1,2,3-triazoles-4-carboxylates were synthesized via click reaction. Compound 1a was synthesized by the interaction of 6-nitro-tetrazolo[1.5-a]-pyridine with ethyl propynoate at room temperature in the presence of Cu（OAc）2 as a catalyst and THF as solvent. Compound 1b was also synthesized by the same manner except that tert-butyl propionate, instead of ethyl propynoate, was used. The compounds were characterized by IR, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction analysis. Compound 1a（C10H9N5O4） crystallizes in the triclinic system, space group P1 with a = 5.0894（9）, b = 8.9834（13）, c = 13.089（2） ？, α= 83.041（7）, β= 80.256（7）, γ=87.296（8）°, V = 585.24（16）？3, Z = 2, Mr = 263.22, crystal size（mm） = 0.37 × 0.20 ×0.18,（I 〉 2σ（I）） = 8557, 2493, 1229, Rint = 0.057. Compound 1b（C12H13N5O4） crystallizes in the monoclinic system, space group P21/c with a = 6.8854（5）, b = 21.783（2）, c = 9.3986（8） ？,β = 93.239（4）°, V = 1407.4（2）？3, Z = 4, Mr = 291.27, crystal size（mm） = 0.38 × 0.22 × 0.20,（I 〉 2σ（I）） = 11842, 3172, 1866, Rint = 0.047. Antimicrobial assay results showed that the title compounds display excellent activities to different bacterial and fungal strains.

Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study

One-pot three component reaction was used to synthesize 1,4,5-trisubstituted 1,2,3-triazole(A) from the corresponding acid chloride, benzyl azide and 1-copper(I) phenylethyne. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the orthorhombic space group Pbca, a = 14.9815(14), b = 9.6496(10), c = 25.528(2) A, Z = 8. Furthermore, crystal packing demonstrated a molecular wall-like structure based on supramolecular chains of A, stabilized by CH···O, CH···Br, N···C and CH···π interactions. Molecular geometry in the ground state has been determined by density functional theory(DFT) by B3LYP/6-311G* basis set and compared with the experimental data. The computed vibrational frequencies are compared with the experimental FT-IR data and frontier molecular orbital analyses were performed at the same level of theory. Theoretical parameters are in good agreement with the corresponding X-ray diffraction values.

Synthesis, Crystal Structure and DNA Interaction Study of 3-(2-(3,5-Diphenyl-4,5-dihydropyrazol-1-yl)thiazol-4-yl)-2H-chromen-2-one

A new compound 3-（2-（3,5-diphenyl-4,5-dihydropyrazol-1-yl）thiazol-4-yl）-2Hchromen-2-one was synthesized by cyclocondensation of 3,5-diphenyl-4,5-dihydropyrazole-1-carbothioamide with 3-（2-bromoacetyl）-2H-chromen-2-one in ethanol at reflux for 2hrs. The compound was characterized by IR, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction analysis. The newly synthesized compound（C27H19N3O2S） crystallizes in the triclinic system, space group P1 with a = 5.2476（6）, b = 18.289（2）, c = 23.115（3） , α = 93.546（7）, β = 94.715（6）, γ = 92.347（7）°, V = 2204.3（4）3, Z = 4, Mr = 449.51, crystal size = 0.38 mm × 0.22 mm × 0.16 mm,（I 2σ（I）） = 35317, 9736, 3785, Rint = 0.081,（Δρ）max = 0.19 and（Δρ）min = –0.24 e·-3. DNA interaction studies revealed that the target compound strongly interacts with DNA through an intercalation binding mode and the binding constant of the compound is 7.45 × 104 M-1.

Synthesis and Structural Investigations of New 4-Hexyl-1-(4-nitrophenyl)-1-H-1,2,3-triazole:An Experimental and Theoretical Insight

The title compound, 4-hexyl-1-（4-nitrophenyl）-1-H-1,2,3-triazole （CI4HIsN402）, was synthesized using one-pot strategy via click reaction and the structure was characterized mainly by single-crystal X-ray diffraction, NMR, FT-IR and MS. C14H18N4O2 was crystallized from an EtOH/EtOAc solution in triclinic system, space group PI, with a = 5.3679（3）, b = 7.5499（5）, c = 17.5534（11） A, a = 92.360（4）, β = 90.359（4）, γ = 98.864（4）°, V （A3） = 702.24（8）, Z = 2, crystal size （mm） = 0.42 × 0.26 × 0.18, Rint = 0.096. Packing diagram indicates that there is dimeric interaction between two units via N（3）...H（6）. The crystal structure of the title compound （1） is stabifized by intermolecular interactions. In addition, X-ray analys!s also reveals C-H…π and π-π interactions in the molecule. Theoretical investigations were performed by using Gaussian 09 software at the B3LYP/6, 31G （d,p）level of density,finctional theory （DFT）.to compare the theoretical results with the experimental and to probe structural properties. The molecular electrostatic potential （MEP） mapped over the entire stabilized geometry of the molecule indicated their chemical reactivities. Furthermore, frontier molecular orbital （electronic properties） was computed at the same level of DFT as used. forenergy minima structure.

Structure Elucidation and Biological Screening of Bis(4-{[(E)-(2-Hydroxybenzylidene)amino]methyl}-cyclohexane-carboxylato-O)-triaqua-cadmium

Using a bidentate ligand, a Schiff base 4-（{[（Z）-（2-hydroxyphenyl）methyldene]amino}methyl）cyclohexanecarboxylic acid, complex I（ML2, where M = Cd（Ⅱ）） was synthesized and characterized by IR spectroscopy and X-ray crystallography. It crystallizes in monoclinic system, space group C2/c, M_r = 685.04, 0.34 mm × 0.26 mm × 0.14 mm, a = 54.050（3）, b = 6.1220（3）, c = 9.5081（5） A, β = 90.229（2）°, Z = 4, C_（30） H_（40） CdN_2 O_9 and V = 3146.2（3） A^3. Complex I was screened for its bactericidal activity against four bacterial strains Chromohalobactersalexigens, Chromohalobacterisraelensis, Halomonashalofila and Halomonassalina and fungicidal activity against Aspergillusnigerand Aspergillusflavus. Antimicrobial activity results showed that the synthesized complex displayed good anti-fungal activity against two fungal strains. It was found to be inactive against four different bacterial strains analyzed and was negative for bactericidal effect.

4-((4-Chlorophenylsulfonamido)methyl)cyclohexanecarboxylic Acid： Synthesis, Crystal Structure and Biological Activities

In this study, a novel 4-（（4-chlorophenylsulfonamido）methyl）cyclohexanecarboxylic acid（C（14）H（18）ClNO4S） was synthesized by the reaction of tranexamic acid and 4-chlororbenzene sulfonyl chloride in basic medium at room temperature. The molecular structure was determined by FT-IR, NMR, elemental analysis and single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P21/c with a = 12.3120（11）, b = 16.5987（19）, c = 7.6873（7） ？, β = 90.495（6）o, Z = 4 and V = 1570.9（3） ？~3, crystal size（mm） = 0.38 × 0.16 × 0.14 and Rint = 0.045. In this compound, the carboxylic acid A（O（1）/C（1）/C（2）） and the sulfonyl B（O（3）/S（1）/O（4）） moieties are of course planar. The molecules are dimerized due to the O–H…O type of H-bonding with the R22（8） ring motifs. The dimmers are interlinked through C–H…O and N–H…O types of H-bonding. The synthesized compound was screened against four bacterial and two fungal strains and inactive against all strains. Antioxidant activity was checked against DPPH. Enzyme inhibition activity was carried out using three different enzymes and the title compound was more potent α-chymotrypsin inhibitor.

Syntheses, Characterization and Crystal Structures of Two Novel Oxazoline Based Titanium Complexes

Two novel titanium compounds [（E）-N＇-（2,6-diisopropylphenyl）-N-（2-（4,4-dimethyl-4,5-dihydrooxazol-2-yl）phenyl）benzimidamido]titanium trichloride（1） and [N-（2-（4,4-dimethyl-4,5-dihydrooxaz-ol-2-yl）phenyl）-6-（2,4,6-triisopropyl-phenyl） pyridin-2-amido]titanium trichloride（2） were synthesized by reacting the corresponding ligand with diethylaminetitaniumtrichloride in equal molar ratios. The compounds were characterized with 1H, 13 C NMR, elemental analysis and single-crystal X-ray diffraction analysis. The geometry of both compounds is distorted octahedron. The three nitrogen and one chlorine atoms are in the equatorial plane. Compound 1 crystallizes in orthorhombic system, space group P212121 with a = 10.3520（4）, b = 16.5750（7）, c = 17.1530（7） , Z = 4 and V = 2943.2（2）3. Compound 2 crystalizes in the monoclinic system, space group P21/n with a = 15.6400（11）, b = 10.12.60（7）, c = 22.9120（14）, Z = 4 and V = 3558.5（4）3. The synthesized compounds were employed for ethylene polymerization catalysis. Both complexes showed moderate activity when activated with dry methylaluminoxane（d MAO） and complex 1 produced very high molecular weight polyethylene.