Synthesis, Crystal Structure and Antibacterial Activity of 4,4'-Hydrazine-1,2- diylidenebis(methanylylidene)bis(2-ethoxyphenol)

A new Schiff base compound, 4,4′-hydrazine-1,2-diylidenebis（methanylylidene）- bis（2- ethoxyphenol） （C18H20N2O4）, has been synthesized by the condensation of 3-ethoxy-4- hydroxybenzaldehyde and 80% hydrazine hydrate in an ethanol solution. The compound was characterized by 1H NMR, MS and single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with a = 5.2421（5）, b = 10.3700（8）, c = 14.9906（11）A, β = 97.6030（10）°, Z = 2, V= 807.73（12） A, Dc = 1.350 g/cm3, Mr = 328.36, λ（MoKa） = 0.71073 A,μ = 0.096 mm-1, F（000） = 348, R = 0.041 and wR = 0.0136. The two benzene rings are coplanar. The molecule adopts an E,E configuration about the central C=N functional bonds. A total of 3938 unique reflections were collected, of which 1440 with I 〉 2σ（I） were observed. A different type of intermolecular hydrogen bond, O-H…N, exists in the crystal. The title complex molecules are connected through hydrogen bonds to generate a two-dimensional network. The preliminary antibacterial activity results showed that the title compound exhibits antibacterial activity against Staphylococcus aureus.

Efficient Synthesis, Crystal Structure and Antibacterial Activity of Two Novel 1,3-Oxazin Derivatives

Two new 1,3-oxazin derivatives, C22H24N2O5 （3I） and C19H16N2O5（3II）, have been synthesized via an unusual cascade reaction. The attractive aspect of this cascade reaction is that the novel construction of 1,3-oxazine and the direct C-N bond formation from C-C bond can be easily achieved via pyridine-mediated acylation in a one-pot operation. Both compounds have been synthesized and characterized by elemental analysis, IR, NMR spectra and X-ray single-crystal diffraction. Compound 3I crystallizes in monoclinic, space group P21/n with α = 16.282（4）, b = 7.4117（18）, c = 17.256（5） A, β = 103.193（9）°, V = 2027.4（9） A3, Mr = 396.43, Z = 4, Dc= 1.299 g/cm3, F（000） = 840, MoKa radiation （λ = 0.71073 A）, the final R = 0.0771 and wR = 0.1582 for 3662 were observed reflections with I 〉 2σ（I）. Compound 3II crystallizes in triclinic, space group Pī with α = 7.1265（9）, b = 10.1071（13）, c = 23.529（3） A, α = 97.463（9）, β = 96.981（9）, γ = 94.345（9）°, V = 1600.5（4） A3, Z = 4, Dc = 1.409 g/cm3, F（000） = 736, CuKa radiation （λ = 1.54186 A）, the final R = 0.0515 and wR = 0.1241 for 4920 observed reflections with I 〉 2σ（I）. The preliminary antibacterial activities of 2 and 3 against E. coli and S. aureuswere investigated. The results showed that the inhibiting effect of 3 was higher than that of 2.

Synthesis, Crystal Structure and Antibacterial Activity of Two Hydrazones Derived from 2-Fluorobenzhydrazide

Two new Schiff base benzoyl hydrazone compounds, C14H10FN3O3 （Ⅰ） and C14H10F2N2O （Ⅱ）, have been synthesized and characterized by elemental analysis, IR, UV and X-ray single-crystal diffraction. Both compounds crystallize in monoclinic, space group P21/c with a = 7.0514（14）, b = 25.928（5）, c = 7.7099（15）, β = 111.823（2）°, V = 1308.6（4）3, Z = 4, C14H10FN3O3, Mr = 287.25, Dc = 1.458 g/cm3, μ（MoKα） = 0.115 mm-1, F（000） = 592, the final R = 0.0841 and wR = 0.2489 for 1901 observed reflections （I 2σ（I）） for I; a = 11.232（3）, b =12.735（4）, c = 8.612（2） , β = 90.869（3）°, V = 1231.7（6）3, Z = 4, C14H10F2N2O, Mr = 260.24, Dc = 1.403 g/cm3, μ（MoKα） = 0.111 mm-1, F（000） = 536, the final R = 0.0453 and wR = 0.1085 for 1317 observed reflections （I 2σ（I）） for Ⅱ. The antibacterial activities of both compounds against two bacteria were first studied and one compound showed considerable antibacterial activity against K. Pneumonia and S. aureus.

Synthesis, Crystal Structure and Antibacterial Activity of Dibenzyl Dithiocarbamate Bismuth Complex

A new complex, {Bi(Ⅲ)[S2CN(CH2C6H5)2]3}2·2CH3CN, was synthesized and characterized by elemental analysis, IR, TG, 1H NMR and X-ray single-crystal diffraction. The complex crystallizes in the triclinic system, space group P1, with a = 12.705(6), b = 13.430(6), c = 15.489(12) , α = 102.135(12), β = 99.649(12), γ = 111.521(9)°, Z = 1, V = 2315(2) A3, Dc = 1.531 g·cm-3, F(000) = 1068, μ = 4.116 mm-1, the final R = 0.0559, w R = 0.1069 and S =1.056. The coordinated geometry of Bi(Ⅲ) with six sulfur atoms from three ligands is a distorted pentagonal pyramidal configuration, and the structural system is formed by weak interactions of Bi···S between two molecules. The complex was valued for its antibacterial activity by agar-streak method. It was found that the complex is weakly active against three of the five tested bacterial organisms.

Efficient Synthesis,Crystal Structure and Antibacterial Activity of Two Novel Thieno[2,3-d]pyrimidin-4(3H)-one Derivatives

Two new thieno[2,3-d]pyrimidin-4（3H）-one derivatives,C24H22 Cl N3O2S（5a） and C25H25N3O2S（5b）,have been synthesized via a tandem aza-Wittig reaction.This tandem reaction has many attractive aspects such as easily accessible and versatile starting materials,mild conditions and high yields.Both compounds have been characterized by elemental analysis,HR-MS,IR,NMR spectra and X-ray single-crystal diffraction.Compound 5a crystallizes in monoclinic,space group P21/c with a = 9.986（3）,b = 14.263（4）,c = 15.530（5）A,β = 93.806（5）o,V = 2207.1（11） A^3,Mr = 451.96,Z = 4,Dc = 1.360 g/cm3,F（000） = 944,μ = 0.294 mm-1,Mo Kα radiation（λ = 0.71073 A）,the final R = 0.0444 and w R = 0.1219 for 3407 observed reflections with I 〉 2σ（I）.Compound 5bcrystallizes in triclinic,space group P1 with a = 8.974（4）,b = 10.766（5）,c = 12.260（6） A,β = 93.047（7）o,V = 1122.1（9） A^3,Mr = 431.54,Z = 2,Dc = 1.277 g/cm3,F（000） = 456,μ = 0.170 mm-1,Mo Kα radiation（λ = 0.71073 A）,the final R = 0.0378 and w R = 0.1072 for 3806 observed reflections with I 〉 2σ（I）.The preliminary antibacterial activities of 5a and 5b were investigated.Compound 5a showed 71.3% and 79.2% in vitro inhibition against Fusarium oxysporium and Rhizoctonia solani,respectively.Compound 5b showed 75.3% in vitro inhibition against Rhizoctonia solani.

Synthesis,Crystal Structure and Antibacterial Activity of (2E,3E)-N^1,N^2-Bis(2,3,4-trimethoxy-6-methylbenzylidene)ethane-1,2-diamine

The title compound （2E,3E）-N1,N2-bis（2,3,4-trimethoxy-6-methylbenzylidene）- ethane-l,2-diamine （C24H32N2O6, Mr = 444.52） was synthesized and characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. The crystal belongs to triclinic, space group P2/c, with a = 8.5480（10）, b = 9.3710（12）, c = 15.280（2）A, β = 90.780（2）°, V= 1223.9（3）A3, Z = 2, Dc= 1.206 g/cm3, 2 = 0.71073A,μ（MoKa） = 0.087 mm^-1, F（000） = 476, the final R = 0.0680 and wR = 0.1450 for 2144 observed reflections with I 〉 2σ（I）. X-ray diffraction analysis reveals that the molecule adopts an E configuration about the central C=N functional bond. The phenyl rings of two 2,3,4-trimethoxy-6-methylbenzaldehyde groups are symmetrically parallel. The molecules are linked through C-H…O hydrogen bonding interactions. The title compound possesses moderate antibacterial activity.

Synthesis,Crystal Structure and Antibacterial Activity of(E)-N^1,N^4-Bis(2,3,4-trimethoxy-6-methylbenzylidene)butane-1,4-diamine

The title compound （E）-N1,N4-bis（2,3,4-trimethoxy-6-methylbenzylidene） butane- 1,4- diamine （C26H36N2O6, Mr = 472.57） was synthesized and characterized by elemental analysis, IR spectra and single-crystal X-ray diffraction. The crystal belongs to triclinic, space group C2/c with a = 36.102（4）, b = 5.6620（11）, c = 13.015（2）A,β = 105.491 （2）°, V = 2563.7（7）A3, Z = 4, Dc = 1.224 g/cm3, 2 = 0.71073 A,μ（MoKα） = 0.087 mm^-1, F（000） = 1016, the final R = 0.0456 and wR = 0.1257 for 2255 observed reflections with I 〉 2σ（I）. X-ray diffraction analysis reveals that the molecule adopts an E configuration about the central C=N functional bond. The phenyl rings of two 2,3,4-trimethoxy-6-methylbenzaldehyde groups are parallel by symmetry. The molecules are linked through π-π and C-H…π stacking interactions and C-H…O hydrogen bonding interactions. The title compound possesses moderate antibacterial activity.

Synthesis, Crystal Structure and Antitumor Activity of 6,7,8-Trimethoxy-1-(4-methoxy-3-nitrophenyl)-4- (pyridin-4-ylmethyl)-3,4-dihydroisoquinoline

A novel class of 3,4-dihydroisoquinolines （7a～e） was designed, synthesized and characterized by IR, NMR and ESI-MS. The crystal structure of compound 7a （6,7,8-trime- thoxy-1-（4-methoxy-3-nitrophenyl）-4-（pyridin-4-methyl）-3,4-dihydroisoquinoline, C25H25N3O6, Mr=463.48） was determined by X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/n with a=12.074（5）, b=12.896（6）, c=15.450（7）, β=105.846（5）°, V=2314.4（17） 3, Z=4, Dc=1.330 Mg/m3, μ（MoKα）=0.096 mm-1, F（000）=976, S=0.991, the final R=0.0467 and wR=0.1231 for 4545 unique reflections （Rint=0.0656） with 3117 observed ones. The bioassay showed that compounds 7a～e exhibit moderate antitumor activities in vitro.

Synthesis, Crystal Structure and Neuroprotective Activity of(E)-1-(4-(4-Chlorobenzyl)piperazin-1-yl)-3-(benzo[d][1,3]dioxol-5-yl)prop-2-en-1-one

The crystal structure of the new cinnamide derivative（E）-1-（4-（4-chlorobenzyl）piperazin-1-yl）-3-（benzo[d][1,3]dioxol-5-yl）prop-2-en-1-one（C（21）H（21）ClN2O3, Mr = 384.85） was determined by single-crystal X-ray diffraction method. Compound 5 crystallizes in the monoclinic system, space group P21/c with a = 11.762（2）, b = 15.279（3）, c = 11.865（2） , β = 116.57（3）°, V = 1907.1（7） 3, Z = 4, Dc = 1.340 g/cm3, F（000） = 808, μ = 0.224 mm-1, Mo Kα radiation（λ = 0.71073 ）, the final R = 0.0565 and w R = 0.1479 for 2318 observed reflections with I 〉 2σ（I）. Intramolecular C（9）–H（9A）···O（1） interactions as well as intermolecular C（16）–H（16A）···O（1） hydrogen bonds help to stabilize the crystal structure. The bioassay results indicated that the title compound displayed promising neuroprotection in vitro and in vivo, and suppressed apoptosis of glutamate-induced PC12 cells.

Synthesis, Crystal Structure and Antitumor Activity of 4-(tert-butyl)-5-(1H-1,2,4-triazol-1-yl)-N-(2-hydroxy-3,5-diiodinebenzyl)-thiazol-2-amine

The title compound, 4-（tert-butyl）-5-（1 H- 1,2,4-triazol- 1 -yl）-N-（2-hydroxy-3,5-diio- dinebenzyl）thiazol-2-amine, was synthesized via the reduction of 4-（tert-butyl）-5-（1H-l,2,4- triazol-l-yl）-N-benzylidene-thiazol-2-amine with NaBH4, and its crystal structure was determined by single-crystal X-ray diffraction. The compound crystallizes in monoclinic system, space group P21/c with a = 7.91944（19）, b = 10.5250（3）, c = 24.4985（6） A, Z = 4, V = 2041.66（9） A3, Mr = 599.22, Dc = 1,949 Mg/m3, S = 1.120, p = 3.203 mm-1, F（000） = 1152, the final R = 0.0283 and wR = 0.0592 for 3490 observed reflections （I 〉 2σ（I））. X-ray analysis displays that the crystal water takes part in three intermolecular hydrogen bonds of O（2）-H（2A）…O（1）, O（2）-H（2B）…N（I） and N（5）-H（5）…O（2）, and an octatomic ring R^（8） is formed via intramolecular hydrogen bond of O（I）-H（IA）…N（4）. Furthermore, the I…I contacts are involved in stabilizing the overall three-dimensional network structure. The preliminary biological test shows the title compound has good antitumor activity with the IC50 value of 26 μM against the Hela cell line.

Synthesis,Crystal Structure and Antibacterial Activity of a New Ternary Copper(Ⅱ) Complex with 2,6-Pyridinedicarboxylic Acid and 1,10-Phenanthroline

A new ternary copper（Ⅱ） complex, [C43H27Cu2N7O5][C14H6CuN2O8]＇6.5H2O, has been synthesized by the reaction of copper sulfate, 2,6-pyridinedicarboxylic acid and 1,10- phenanthroline （phen）, and characterized by elemental analysis, IR, UV and X-ray single-crystal diffraction. It crystallizes in triclinic, space group P1, with a = 14.379（5）, b = 15.510（5）, c = 15.835（6） A, a = 78.567（6）, β = 63.594（6）, y = 81.287（6）°, V= 3092.1（19） A3, C57H46Cn3N9O19.5, Mr = 1359.54, Z = 2, Dc = 1.446 Mg/m3, λ（MoKa） = 0.71073 A,μ = 1.101 mm^-1, F（000） = 1362, S = 1.071, the final R = 0.0718 and wR = 0.11960 for 10705 observer reflections （I 〉 2σ（I））. The structure unit of the title complex consisfs of a mononuclear part and a di-nuclear part, and the three copper ions show three coordination modes. Each 6-coordinated geometry of the Cu atom is a distorted octahedral coordination geometry. The 3D supramolecular system is formed by the hydrogen bond O-H-O and π-π stacking interaction between neighboring single cells. The antibacterial activity of the title complex is also studied.

2,2'-Bipyridine Adduct of Bis(O,O'-di(2-phenylethyl)dithiophosphato)cadmium(Ⅱ):Synthesis,Spectroscopic Characterization,Crystal Structure and Antibacterial Activity

A new 2,2＂-bipyridine adduct of bis（O,O＇-di（2-phenylethyl）dithiophosphato） cadmium（II）, [Cd{S2P（OCH2CH2Ph）2}2＂bipy] （1, bipy -- 2,2＂-bipyridine）, was synthesized and characterized by elemental analyses, IR, UV-vis, 1H NMR, fluorescence spectroscopy, thermo-gravimetric analysis, and X-ray single-crystal diffraction. The crystal of 1 crystallizes in triclinic, space group P1 with a = 10.4607（19）, b = 11.679（2）, c = 18.480（3） A, a = 98.900（2）, β = 103.321（2）, ）, = 91.779（2）, V= 2165.2（7） A3, Dc = 1.447 g/cm3, Z = 2, C42H4404N2P2S4Cd, Mr = 943.37, F（000） = 968,μ = 0.814 mm-1, the final R = 0.0536 and wR = 0.1206 for 6275 observed reflections with 1 〉 2a（/） and R = 0.0690 and wR = 0.1339 for all data. The result shows that the Cd（1） centre is five-coordinated by two N and three S atoms in a highly distorted square pyramidal configuration. The C-H＇＂S hydrogen bonding interactions and a set of weak intermolecular r-r stacking between adjacent aromatic rings stabilize the structure and make 1 assemble into a 1D zig-zag chain. In addition, the antibacterial activities of 1 against Escherichia coli, Bacillus subtilis and Staphylococcus bacteria were also screened by disc diffusion method.

Synthesis, Crystal Structure and Antitumor Activity of (E)-1-(7-Methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5- yl)-3-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)propenol

The title compound, （E）-1-（7-methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl）- 3-（2-methoxyphenyl）-2-（1H-1,2,4-triazol-1-yl）propenol （3a）, was synthesized by the Aldol con- densation reaction of 1-（7-methoxy-2,2-dimethyl-2,3-dihydrobenzofuran-5-yl）-2-（1,2,4-triazol- 1-yl）ethanone with 2-methoxybenzaldehyde and then reduced with NaBH4, and its crystal structure was determined by single-crystal X-ray diffraction： monoclinic system, space group P21 with a = 6.2002（3）, b = 12.8452（7）, c = 13.2257（7） ？, Z = 2, V = 1031.23（9） ？3, Mr = 407.46, Dc = 1.312 Mg/m3, S = 1.054, μ = 0.091 mm-1, F（000） = 432, the final R = 0.0353 and wR = 0.0769 for 3161 observed reflections （I 〉 2σ（I））. X-ray analysis displays that the title compound adopts an E configuration for the C（7）=C（8） double bond and S configuration for the chirality center with the specific rotation of –63.75°. Furthermore, the stability of the crystal was maintained through the intermolecular hydrogen bond O（1）–H？？？N（3）. The antitumor assay exhibits that the title compound 3a （E configuration） has a good antitumor activity against the Hela cell line with the IC50 value of 36.9 μM, which is better than that of 3b （Z configuration）.

Synthesis,Crystal Structure and Antibacterial Activity of Ammonium Bromide

The new title compound N-（2-hydroxy ethyl） tetrahydropalmatine ammonium bromide has been synthesized starting from palmatine hydrochloride.The structure of the product was confirmed by 1H NMR,MS（ESI） and single-crystal X-ray diffraction.The title compound crystallizes in the triclinic system,space group P1 with a = 10.5887（11）,b = 10.8652（9）,c = 12.0914（12） ,β = 84.808（9）o,V = 1253.3（2） A^3,Z = 2,Dc = 1.355 g/cm^3,F（000） = 530,μ = 1.680 mm-1,the final R = 0.0833 and w R = 0.2371 for 5112 observed reflections（I 〉 2A（I））.X-ray analysis indicates that the two planar parts（C（2） C（3） C（4） C（5） C（6） C（7） N（1） C（20） C（21） C（21）） and（C（7） C（8） C（9） C（10） C（12） C（14） N（15） C（16） C（17）） are not coplanar,with the dihedral angles to be 67.9°.Weak interactions mainly between O（5）–H（5）···O from two water molecules and O（5）···Br are observed.

Synthesis, Crystal Structure and Antimicrobial Activity of a Novel Ni(II) Complex

A new nickel（Ⅱ） complex, C34H38N8NiO4, has been prepared and characterized by X-ray diffraction analysis. It crystallizes in the monoclinic system, space group P21/c with a = 11.715（5）, b = 12.328（5）, c =11.113（5）A, β= 92.589（5）°, Z = 2, Dc = 1.411 g/cm^3,μ = 0.658 mml, the final R = 0.0427 and wR = 0.1099 for 2229 observed reflections with I 〉 2σ（I）. The complex is a centrosymmetric plane in which nickel（Ⅱ） is coordinated in a regular octahedron to the ligand phenytoin through the nitrogen atoms of ethylenediamine, imine and amine. The complex was valued for its antimicrobial activity against bacterial strands using the agar diffusion method, and found to be active against the four test bacterial organisms. Preliminary screening for antimicrobial activities showed that the title complex is quite active against standard strains of Salmonella species, Staphylococcus aureus, Bacillus pumilus and Eschierichia coli.

Synthesis, Crystal Structure, Docking and Antifungal Activity of a New Pyrazole Acylurea Compound

The title compound N-（（3,5-dimethylphenyl）carbamoyl）-1-methyl-3-（trifluoromethyl）-1 H-pyrazole-4-carboxamide（C（15）H（15）F3N4O2） was synthesized, and its structure was confirmed by 1 H NMR, H RMS and X-ray diffraction. It crystallizes in the triclinic system, space group P1 with a = 11.7147（5）, b = 11.7935（5）, c = 13.6620（5） A, α = 69.755（7）°, β = 66.182（6）°, γ = 72.100（7）°, Dc = 1.423 g/cm^3, Z = 4, V = 1588.88（11） A^3, the final R = 0.0347 and wR = 0.1005 for 7171 observed reflections with I 〉 2σ（I）. The preliminary biological test showed that the title compound has antifungal activities against Fusarium oxysporum, Pseudomonas syringae, Corynespora mazei and Botrytis cinerea at 100 μg/mL as 5.19%, 53.50%, 88.55% and 70.62%, respectively. The docking results indicated the hydrogen bonds formed between the compound and SHD.

Synthesis, Crystal Structure and Biological Activity of 1,5-Bis(4-methoxyphenyl)-3-(4-methyl-1,2,3-thiadiazol-5-yl)pentane-1,5-dione

The title compound 1,5-bis（4-methoxyphenyl）-3-（4-methyl-1,2,3-thiadiazol-5-yl）-pentane-1,5-dione （C22H22N2O4S, Mr=410.49） has been synthesized by the reaction of 4-methyl-1,2,3-thiadiazole-5-carbaldehyde with 4-methoxyacetophenone, and its structure was characterized by IR, 1H NMR, H RMS, elemental analysis and single-crystal X-ray diffraction. The crystal of the title compound belongs to monoclinic, space group P21/c with a=11.159（3）, b=9.002（3）, c=20.192（6）, β=93.393（5）°, Z=4, V=2024.6（10） 3 , Dc=1.347 g/cm3 , μ=0.191 mm-1 , F（000）=864, R=0.0333 and wR （I〉2σ （I））=0.0840. In this molecule, the 1,2,3-thiadiazol ring is nearly vertical with both phenyl rings, and intermolecular weak hydrogen bonds of C-H…O and C-H…N types together with π-π stacking interactions and interactions between S（1）…N（2） are observed. The above three kinds of interactions extend the molecules into a two-dimensional layer framework. The preliminary biological test showed that the title compound had fungicidal activity.

Synthesis and Crystal Structure of 3,7,7-Trimethyl-1-phenyl-4-(3-nitrophenyl)-4,5,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-5(6H)-one

The title compound (C25H24N4O3) has been prepared by the cyclocondensation of 5-amino-3-methyl-1-phenypyrazol, m-nitrobenaldehyde and dimedone in glycol under microwave irradiation without catalyst. The crystal structure was determined by single-crystal X-ray diffraction to be orthorhombic, space group Pbca with a = 16.3331(10), b = 13.8329(9), c = 19.4163(12) ?, V = 4386.8(5) ?3, Z = 8, Dc = 1.298 g/cm3, μ = 0.087 mm-1, F(000) = 1808, Mr = 428.48, the final R = 0.0519 and wR = 0.1019. X-ray analysis revealed that the pyridine ring is of boat conformation and the six-membered ring fused with it adopts twist boat conformation.② Corresponding author. Tu Shu-Jiang, born in 1957, professor, majoring in the synthesis of organic and heterocycle compounds. E-mail: laotu2001@ 263.net

Synthesis, Crystal Structure and Antitumor Activity of N-[5-(Benzylthio)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

The title compound N-[5-（benzylthio）-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide（C（16）H（12）ClN3OS2, Mr = 361.86） was designed and synthesized as anticancer agent, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to triclinic, space group P1 with a = 5.7417（10）, b = 9.8057（17）, c = 14.330（3） A, a = 91.987（3）, b = 97.154（3）, γ = 93.402（3）°, V = 798.4（2） A3, Z = 2, Dc = 1.505 g/cm^3, μ = 0.507 mm-1） F（000） = 372, the final R = 0.0481 and wR = 0.1290 for 2064 observed reflections with I 〉 2s（I）. In the crystal packing, the molecules form stacks by a three-dimensional framework, which results from intermolecular N（1）-H（1）···N（2） and C（5）-H（5）···N（3） hydrogen bonds together with π-π stacking interactions between the thiadiazole and chlorobenzene rings. The title compound was found to exhibit more potent in vitro antitumor activities against the four tested cancer cell lines than sorafenib.

Synthesis, Crystal Structure and Fungicidal Activity of 3-(Difluoromethyl)-1-methyl-N-((2-(trifluoromethyl)phenyl) carbamoyl)-1H-pyrazole-4-carboxamide

The title compound 3-(difluoromethyl)-1-methyl-N-((2-(trifluoromethyl)phenyl)-carbamoyl)-1 H-pyrazole-4-carboxamide(C14 H11 F5 N4 O2) was synthesized, and its structure was confirmed by 1 H NMR, H RMS and X-ray diffraction. It crystallizes in monoclinic system, space group P21/n with a = 6.994(3), b = 13.860(6), c = 15.308(7)A,β= 97.632(6)°, V = 1470.8(11) A^3,Z = 4, the final R = 0.0692 and wR = 0.2108 for 3989 observed reflections with Ⅰ> 2σ(Ⅰ). The preliminary biological test shows that the title compound has moderate fungicidal activities against Pseudomonas syringae.