Synthesis,Crystal Structure and Antitumor Activity of N-（4-tert-butyl-5-（4-chlorobenzyl）thiazol-2-yl）-2,6-difluorobenzamide

The title compound was synthesized by the reaction of 4-tert-butyl-5-(4-chlorobenzyl)-2-aminothiazole with 2,6-difluorobenzoic acid. The crystal structure of the title compound, C21H19ClF2N2OS, was determined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group Pbca with a = 12.6479(13), b = 13.1204(13), c = 14.1341(15), Z = 4, V = 2011.5(4)3, Mr = 420.89, Dc = 1.390 g/cm3, S = 1.023, μ = 0.326 mm-1, F(000) = 872, the final R = 0.0365 and wR = 0.0880 for 6101 observed reflections(I 2σ(I)), and R = 0.0507, wR = 0.0978 for 7779 independent reflections. X-ray crystal structure displays that the hydrogen bonding interactions observed link the molecules to form a dimeric unit. The preliminary biological test of the title compound shows good antitumor activity, with IC50 of 0.046 μmol/mL against the Hela cell line.     

Synthesis,Crystal Structure and Biological Activities of O-[（Z）-2-Methylbenzyl] 1-Phenyl-2-（1H-1,2,4-triazol-1-yl）ethanone Oxime

The crystal structure of the title compound （C18H18N4O, Mr = 306.36） has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P1 with α = 4.783（0）, b = 13.577（1）, c = 13.830（1） A, α = 63.581（2）, β = 88.326（2）, γ = 86.161（2）°, V= 802.5（1） A3, Z= 2, Dc = 1.268 g/cm^3, F（000） = 324, μ（MoKa） = 0.082 mm^-1, the final R = 0.0497 and wR = 0.1199 for 3094 observed reflections （I 〉 2σ（I））. The dihedral angles between the phenyl （C（1）-C（4）-（6）） and triazole, the phenyl （C（13）-C（15）-C（18）） and triazole, and the two phenyl rings are 7.9（1）, 69.9（1） and 67.8（1）°, respectively. Strong C-H…π interaction joins molecules into a chain along the c axis and contributes to the stability of the structure. Preliminary bioassay results show that the title compound possesses excellent and selective fungicidal activity against Colletotrichum gossypii but displays moderate to weak insecticidal activity against aphides.     

Synthesis,Crystal Structure and Fungicidal Activity of N-（4-tert-buty）-5-（1,2,4-triazol- 1-yl）thiazol-2-yl）propionamide

The title compound has been synthesized by the reaction of 4-tert-butyl-5-(1,2,4-triazol-1-yl)-2-aminothiazole with propionic anhydride, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group Pbca with a = 18.441(2), b = 8.3284(9), c = 19.257(2) , Z = 8, V = 2957.5(5) 3, Mr = 279.37, Dc = 1.255 mg/m3, S = 1.033, μ = 0.219 mm-1, F(000) = 1184, the final R = 0.0349 and wR = 0.0876 for 2629 observed reflections(I 2σ(I)). X-ray crystal structure presents the intermolecular N–H···N hydrogen bond, which plays an important role in stabilizing the crystal structure. The preliminary bioassay indicates that the title compound exhibits potent fungicidal activity against R. Solani(25 mg/L) with inhibition rate of 80.0%.     

Synthesis,Crystal Structure and Antifungal Activities of 3-Methyl-l-（4-methylphenyl）-4- （N-4-trifluoromethylphenyl）-aminomethyl- 5-（4-methoxyphenylthio）-lH-pyrazole

The title compound 3-methyl-l-（4-methylphenyl）-4-（N-4-trifluoromethylphenyl） aminomethyl-5-（4-methoxyphenylthio）-lH-pyrazole has been synthesized via a four-step reaction and characterized by IR, 1H NMR, elemental analysis and X-ray crystallography. The compound crystallizes in monoclinic, space group P21/c with a = 8.7170（15）, b = 18.355（3）, c = 15.292（3） A, fl = 103.445（3）°, V= 2379.7（7） A3, Dc = 1.350 g/cm3, Z = 4, p = 0.184, F（000） = 1008, and the final R = 0.0491 and wR = 0.1339 for 4160 observed reflections （I 〉 2a（/））. The results demonstrate that there is a face-to-face π-π stacking interaction between one benzene ring （C（19）-C（24）） and another （C（I 3）-C（! 8）） at a plane-plane distance of 3.3539 A. The ring normal and vector between the ring centroids form an angle of 18.2° up to the centroid-to-centroid distance of 3.5273 A. The crystal structure is stabilized by the intermolecular hydrogen bond of N（3）-H（3A）...N（2） （symmetry code： A -x＋l, -y＋l, -z）. The preliminary biological test shows that the title compound has a moderate antifungal activity.     

Synthesis, Dimeric Crystal Structure, and Biological Activities of N- （ 4-Methyl-6-oxo-1,6-dihydro-pyrimidin-2-yl ） -N＇- （ 2-trifluoromethyl-phenyl ） -guanidine

The title compound, N-（4-methyl-6-oxo-1,6-dihydro-pyrimidin-2-yl）-N＇-（2-tritluoromethyl-phenyl）-guanidine, was synthesized and its structure was confirmed by using IR, MS,^1H NMR, and elemental analysis. The single crystal structure of the title compound was determined by X-ray diffraction. The preliminary biological test showed that the synthesized compound has a weak herbicidal activity.     

Synthesis and Crystal Structure of N-（2-（1,3,4-oxadiazol-2-yl）phenyl）-2,3-dimethylaniline

The title compound, N-（2-（1,3,4-oxadiazol-2-yl）phenyl）-2,3-dimethylaniline, was synthesized and studied by single-crystal X-ray diffraction method. The structure of the product was confirmed by IR, ^1H- and ^13C-NMR spectroscopy, elemental analysis and mass spectrometry. These experimental studies were supported by theoretical optimizations.     

Synthesis,Crystal Structure and Biological Activity of N-（2,6-Difluorobenzoyl）-N＇-[5-（4-trifluoromethyl-phenyl）-1,3,4-thiadiazol-2-yl]ure

The title compound N-(2,6-difluorobenzoyl)-N'-[5-(4-trifluoromethylphenyl)-1,3,4-thiadiazol-2-yl]urea(C17H9F5N4O2S,Mr = 428.34) has been synthesized by the reaction of 2-amino-5-(4-trifluoromethylphenyl)-1,3,4-thiadiazole with 2,6-difluorobenzoyl isocyanate,and its crystal structure was determined by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21/n with a = 10.7316(13),b = 10.5617(13),c = 16.037(2) ,β = 106.408(2)°,V = 1743.6(4) 3,Z = 4,Dc = 1.632 g/cm3,μ = 0.260 mm-1,F(000) = 864,the final R = 0.0599 and wR = 0.1420 for 3467 observed reflections with I > 2σ(I).The urea group,which adopts a planar configuration mediated by the intramolecular N-H...O hydrogen bond,is nearly coplanar with the thiadiazole and 4-trifluoromethylbenzene rings.The title compound was found to exhibit good fungicidal activity against Rhizoctonia solani and Botrytis cinerea.     

Synthesis,Crystal Structure and Herbicidal Activity of N-（4-Methylbenzyl）-4-（3-fluorophenyl）-4-piperidinol Hydrochloride

A novel compound N-（4-methylbenzyl）-4-（3-fluorophenyl）-4-piperidinol hydrochloride has been synthesized and its structure （C19H23ClFNO, Mr = 335.83） was characterized by elemental analysis, IR, ^1H NMR, MS and single-crystal X-ray diffraction analyses. The crystal belongs to the triclinic system, space group P1 with a = 7.2163（6）, b = 10.7905（9）, c = 12.2651（10） A, α = 109.576（2）,β = 98.407（2）,γ= 95.956（2）°, V= 878.14（13）A3, Z = 2, Dc = 1.270 g/cm^3,μ = 0.231 mm^-1, F（000） = 356, S = 1.100, the final R = 0.0525 and wR = 0.1425 for 3206 unique reflections （Rint = 0.0140） with 2736 observed ones （I 〉 2σ（I））. The piperidine ring exhibits a chair conformation. The dihedral angle made by the methyl- and fluoro-substituted benzene rings is 66.84（7）°. There are some intra- and intermolecular hydrogen bonding interactions among the molecules, which stabilize the whole crystal structure. The preliminary biological activity tests indicate good herbicidal activity for the title compound, in particular against the roots of some tested plants （such as Brassica campestris L. and Echinochloa crusgallis L.）.     

Synthesis, Crystal Structure and Biological Activities of 2- （4-Fluorophenyl） -2-oxo-1-（1H-1,2,4-triazol-1-yl） ethyl morpholine-4-carbodithioate

The title compound, 2-（ 4-fluorophenyl ） -2-oxo-1-（ 1H-1, 2,4-triazol-1-yl ） ethyl morpholine-4-carbodithioate, was synthesized and its structure was confirmed by means of IR, MS, 1 H NMR and elemental analysis. The single crystal structure of the title compound was determined by X-ray diffraction. The preliminary biological test showed that the synthesized compound possesses some biological activities.     

Synthesis and Crystal Structure of Ethyl 4-（2-Chloro-4-fluorophenyl）-6-hydroxy-3-oxo-1,3-dihydro-5-isobenzofurancarboxylate

The crystal structure of the title compound(C17H12ClFO5,Mr=350.72) was determined by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21/c,with a=7.693(1),b=15.767(1),c=12.986(1),β=97.23(1)°,V=1562.6(2)3,Z=4,Dc= 1.491 g/cm3,λ(MoKα)=0.71073,F(000)=720,μ(MoKα)=0.280 mm-1,R=0.0563 and wR=0.1674.A total of 3592 unique reflections were collected,of which 2462 with Ⅰ2σ(Ⅰ) were observed.Five-membered lactone rings and hydroxyl-substituted phenyl rings are approximately coplanar with their dihedral angle of 4.1°.The dihedral angle between two different phenyl rings is 71.3°.To our interest,intramolecular O(1)-H(1)···O(4) hydrogen bonds could be found in each molecule.Intramolecular hydrogen bonds and intermolecular van der Waals force contribute to the stability of the structure.     

Synthesis,Bioactivity and Crystal Structure Analysis of Diisopropyl[（4-cyanopyrazol-3-ylamino）（2-hydroxyl-phenyl） methyl]phosphonate

The title compound,diisopropyl[(4-cyanopyrazol-3-ylamino)(2-hydroxylphenyl) -methyl] phosphonate was synthesized by the addition reaction of diisopropyl phosphite and N-(4-cyanopyrazole-3-yl) -2-hydroxylphenyl-imine. Its structure was characterized by IR,1H NMR,elemental analysis and single-crystal X-ray diffraction. The crystal belongs to the triclinic system,space group P1 with a = 9.1840(13) ,b = 9.2278(13),c = 12.1952(17) ,α = 93.846(2) ,β = 90.947(2) ,γ = 111.289(2) °,V = 959.9(3) 3,Dc = 1.309 g/cm3,Z = 2,μ(MoKa) = 0.173,F(000) = 400,the final R = 0.0414 and wR = 0.1196 for 2985 observed reflections(I > 2σ(I)) . The pyrazole and benzene moieties are approximately coplanar in each case. The dihedral angle between planes 1 and 2 is 82.99°. The crystal structure is stabilized by three intermolecular hydrogen bonds of O(1) -H(1) …O(2) ,N(2) -H(2) …N(3) and N(2) -H(2) …O(1) . Preliminary bioassay indicated that the title compound possessed antiviral activity to some extent.     

Synthesis and Structure of bc-Dichloro-af-dihydroxo-de-bis（N-3- pyridinylmethanesulfonamide）platinum（IV） Diydrate

The Pt(IV) complex cis,cis,trans-[Pt(PMSA)2Cl2(OH)2]·2H2O(1), where PMSA = N-3-pyridinylmethanesulfonamide, has been synthesized and characterized by elemental analysis, molar electric conductivity and...     

Synthesis and Crystal Structure of 1,4,7,10-Tetrakis-（2-（2,3-difluorophenyl）-ethyl）-1,4,7,10-tetraazacyclododecane

The new compound 1,4,7,10-tetrakis-(2-(2,3-difluorophenyl) ethyl) -1,4,7,10-tetra-zacyclododecane 2 has been synthesized and structurally characterized by single-crystal X-ray diffraction. The molecule turned into diamond crystals grown from CH3CN by slow diffusion at room temperature. It crystallizes in the triclinic system,space group P1 with a = 9.543(2) ,b = 10.507(3) ,c = 10.734(3) ,α = 60.979(3) ,β = 81.870(4) ,γ = 84.279(4) o,V = 931.1(4) 3,Z = 1,Dc = 1.307 g/cm3,C40H44F8N4,Mr = 732.79,F(000) = 384,μ = 0.105 mm-1,T = 296(2) K,MoKa radiation(λ = 0.71073) ,R = 0.0494 and wR = 0.0989 for 1589 observed reflections with I > 2σ(I) . Hydrogen bonds and C-H···π stacking interactions in 2 contribute to a supramolecular structure. Moreover,compound 2 has been determined by 1H NMR,13C NMR,MS,IR spectra and elemental analysis.     

Synthesis,Crystal Structure and Biological Activity of 8-（（4-（（2,3-diaminopyridin-4-yl）oxy）-3-fluorophenyl）-amino）-2-（4-fluorophenyl）-3-methyl-2,7-naphthyridin-1（2H）-one

The new title compound 8-((4-((2,3-diaminopyridin-4-yl)-oxy)-3-fluorophenyl)-amino)-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1(2H)-one(C26H20F2N6O2, Mr = 486.48) has been prepared and determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group P21/c with a = 15.365(3), b = 13.144(2), c = 11.863(2), β= 108.882(3)°, Z = 4, V = 2267.0(7)3, Dc = 1.425 g/cm3, F(000) = 1008, μ = 0.105 mm-1, MoKa radiation(λ = 0.71073), R = 0.0480 and wR = 0.1294 for 3197 observed reflections with I 2σ(I). X-ray diffraction analysis reveals that the region C(substituents of 8-amino group and 3-methyl group on the 2,7-naphthyridin-1(2H)-one ring) of compound 6 are effectively planar. Intramolecular and intermolecular hydrogen bonds together with π···π interations are found in the structure. In addition, compound 6 shows potent c-Met and c-Kit kinase inhibition activities.     

Synthesis, Crystal Structure and Antitumor Activity of 4-tert-Butyl-N-（2-fluorophenyl）-5- （1H-1,2,4-triazol-1-yl）-thiazol-2-amine

The title compound has been synthesized by the reaction of 1-bromo-3,3-dime- thyl-1- (1H-1,2,4-triazol-1-yl)butan-2-one with 1-(2-fluorophenyl)thiourea, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the orthorhombic system, space group Pbca with a=15.2568(6), b=12.1533(5), c=16.7307(7) , Z=8, V=3102.2(2)3, Mr=317.39, Dc=1.359 g/cm3, S=1.05, μ=0.223 mm-1, F(000)=1328, the final R=0.034 and wR=0.097 for 2590 observed reflections (I>2σ(I)). X-ray crystal structure presents the intramolecular N-H…N hydrogen bond, which plays an important role in stabilizing the crystal structure. In addition, the preliminary biological test on the title compound shows good antitumor activity, with IC50 of 0.122 μmol/mL against the Hela cell line.     

Synthesis and Crystal Structure of [2-Hydroxy- 5-（4-hydroxy-3-phenyliminomethylbenzyl）-benzylidene]-phenyl-amine

The title compound [2-hydroxy-5-（4-hydroxy-3-phenyliminomethyl-benzyl）-benzylidene]-phenyl-amine （C27H22N2O2, Mr = 406.47） was synthesized by 5,5′-methylene-bissalicylal- dehyde with aminobenezene, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group C2/c with a = 4.4026（6）, b = 1.501（13）, c = 0.95818（12） nm, β = 90.868（2）°, V= 4.2813（9） nm^3, Z= 8, Dc= 1.292 g/cm^3,μ = 0.010, F（000） = 1744, R = 0.0576 and wR = 0.1450 for 3766 observed reflections with I 〉 2σ（I）. X-ray analysis reveals that the molecule has a pair of intramolecular OH…N hydrogen bonds.     

Synthesis and Crystal Structure of 3-（2,4-Dichlorophenyl）- 4-dydroxy-5-cyclohexanyl-△3-dihydrofuran-2-one

The title compound 3-（2,4-dichlorophenyl）-4-dydroxy-3-（2,4-dichlorophenyl）-4- dydroxy-5-cyclohexanyl-A3-dihydrofuran-2-one 5 has been synthesized by the cyclization of methyl O-（2,4-dichlorophenyl-acetyl）-1-hydroxycyclo-hexane-carboxylate 4, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group Pi with a = 6.8192（3）, b = 10.5053（5）, c = 10.5811（5）A,α = 71.681（10）, β = 78.905（12）, γ = 81.036（12）°, C15H14C1203, Mr = 313.18, V= 702.44（6）A3, Z = 2, De= 1.481 g/cm^3, F（000） = 324,μ = 0.465 mm^-1, S = 1.006, the final R = 0.0331 and wR = 0.1363 for 2505 observed reflections with I 〉 2σ（I） and 183 variable parameters. The crystal analysis shows that the cyclohexene unit of the title compound has a quasi-chair conformation, and a one-dimensional chain structure is formed via the intermolecular hydrogen bond O（1）-H（101）…O（2）.     

Synthesis,Crystal Structure and Bioactivity of N-（phenethylcarbamothioyl）cyclopent-1-enecarboxamide

The compound N-(phenethylcarbamothioyl)cyclopent-1-enecarboxamide was synthesized by the reaction of cyclopent-1-enecarbonyl isothiocyanate with phenethylamine in acetone, and its structure was characterized by IR, 1H NMR and X-ray crystal structure determination. The crystal of the title compound belongs to triclinic, space group P1 with a = 6.9500(7), b = 9.4618(9), c = 11.3256(11), α = 71.522(9), β = 81.830(8), γ = 89.237(8)o, Z = 2, V = 698.80(12)3, Dc = 1.304 g/cm3, μ = 0.225 mm-1, F(000) = 292, R = 0.0413 and wR = 0.1073 for 1996 observed reflections with I 2σ(I). Intramolecular N(2)–H(2)···O(1) interactions as well as intermolecular N(2)–H(2)···O(1), N(1)–H(1)···S(1) and C(12)–H(12)···S(1) hydrogen bonds help to stabilize the crystal structure. X-ray diffraction analysis reveals that the structure of the new compound exhibits a one-dimensional infinite chain-like structure. The cytotoxicity of the compound was investigated by MTT assay. The results show that the compound is toxic to A549 tumor cell.     

Synthesis,Crystal Structure and Biological Activity of 2-Chloro-N-{2-fluoro-5-[N-（phenylsulfonyl） phenyl-sulfonamido]phenyl}benzamide

2-Chloro-N-{2-fluoro-5-[N-（phenylsulfonyl）phenylsulfonamido]phenyl}benzamide was synthesized and its crystal structure was also determined by X-ray single-crystal diffraction. The title compound（C25H18ClFN2O5S2） belongs to monoclinic, space group P21/n with a=0.7377（3） nm, b=1.2036（5） nm, c=2.6846（11） nm, β=90.895（9）°, V=2.3833（16） nm3, Mr=544.98, Z=4, Dc=1.519 g/cm3, μ=0.385 mm–1, F（000）=1120, R1=0.0632, and wR2=0.1438. Its crystal structure belongs to a novel class that has not been reported yet, and its preliminary herbicidal activity was also tested. Its inhibition rate to seedling growth of barnyard grass reaches 15.1% at 100 μg/mL.     

Synthesis, Crystal Structure,and Antioxidant and Antibacterial Activities of 3,5-Dihydroxy-N＇-（4-nitrobenzylidene）benzohydrazide

A new compound, 3,5-dihydroxy-N＇-（4-nitrobenzylidene）benzohydrazide （I）, has been synthesized and characterized by single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic system, space group P21/c with a = 9.632（12）, b = 12.256（15）, c = 11.425（14） A, β = 105.306（11）°, Z = 4, V = 1301（3） A3, Dc = 1.538 g/cm3, F（000） = 704,μ = 0.276 and S = 1.011. The final R = 0.0444 and wR = 0.1186 for 3808 observed reflections with I〉 20（I）. We used methods such as ABTS, DPPH assays and in vitro hydroxyl radical scavenging experiment to assess the in vitro antioxidant activity of the new compound, and found that its IC50 value was 48.59 μg/mL for scavenging ABTS radicals, 48.04 μg/mL for scavenging DPPH radicals, and 1.03 mg/mL for scavenging hydroxyl radicals, indicating that it had a good in vitro antioxidant activity. We also test the antibacterial activities of this compound against three bacteria, and it showed considerable antibacterial activity against S.aureus. The MIC values of S.aureus, K.pneumoniae and P. aeruginosa are respectively 0.156, 0.625 and 1.25 mg/mL.