Synthesis and Structure of anti-Configuration Complex [Cu(tssb)_2]·2[(H_3O)Cl]·4H_2O

The title complex [Cu(tssb)2]2[(H3O)Cl]4H2O (C18H34Cl2CuN2O14S2) (tssb = tau- rine salicylaldehyde Schiff base) has been synthesized by the reaction of taurine salicylaldehyde Schiff base (tssb) and copper acetate in water-ethanol. Its single-crystal structure was determined by X-ray diffraction method. The crystal structure belongs to triclinic, space group P1 with a = 0.7407(1), b = 1.3329(3), c = 1.5736(3) nm, ?= 103.800(4), ?= 95.030(4), ?= 104.416(4)? Mr = 701.06, V = 1.4433(5) nm3, Z = 2, Dc = 1.613 g/cm3, = 1.153 mm-1 and F(000) = 726. The compound is an infinitely expanding three-dimensional network connected with hydrogen bonds. The Cu(Ⅱ) atom is coordinated by two nitrogen and two oxygen atoms to form a distorted planar coordination compound which adopts anti-configuration because two sulfonic acid groups are posi- tioned diagonally on a plane.

Isolation, Crystal Structure, and Anti-inflammatory Activity of Sakuranetin from Populus tomentosa

The title compound of sakuranetin, a main active flavanone component, was first isolated from Populus tomentosa Carr. and characterized by X-ray single-crystal diffraction analysis It crystallizes in the monoclinic lattice, space group P21/c with a = 12.8531（12）, b = 5.7141（3）, c = 18.0355（12） A, β = 97.333（8）°, V = 1313.77（16） A^3, Z= 4, Mr = 286.27, C16H14O5,μ（MoKa） = 0.108 mm^-1, Dc = 1.447 g/cm^3, F（000） = 600, the final R = 0.0350 and wR = 0.0859 for 2571 independent reflections （Rint = 0.0246） which were used in all calculations. The molecular crystal structure of sakuranetin shows relative stereochemistry of 5,4′-dihydroxy-7-methoxyflavanone. Intermolecular hydrogen bonds together with the continuous π-π interactions construct the three-dimensional architecture of the title compound. The preliminary bioassay reveals that the title compound exhibits moderate anti-inflammatory activity in vitro against the nitric oxide release.

Crystal Structure and Molecular Docking of a Novel 4-(2-Acetonyl-selanyl-benzamido) Benzoic Acid as a Potential Anti-ischemic Stroke Candidate

The title compound 4-(2-acetonyl-selanyl-benzamido) benzoic acid was synthesized and its structure was determined by NMR, HR MS and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P21/n, with a = 5.18537(19), b = 18.9308(7), c = 16.6586(5) ?, b = 95.857(3)°, V = 1626.72(10) ?3, Z = 4, Dc = 1.536 g/cm3, m = 3.302 mm-1, F(000) = 760, the final R = 0.0466 and wR = 0.1353 for 2308 observed reflections with I > 2σ(I). In silico docking studies were carried out to evaluate the anti-ischemic stroke activities for twenty-one ischemic stroke associated proteins by Autodock 4.2 software. The title compound has better activity against ischemic stroke than Ebselen.

Synthesis,Crystal Structure and Antitumor Activity of a New Coordination Polymer [Cd(C_(14)H_(10)N_3O_5)_2(C_5H_5N)_2]_n

A new cadmium coordination polymer,[Cd（C14H10N3O5）2（C5H5N）2]n,has been synthesized by the reaction of 2-hydroxy-N＇-（4-nitrobenzoyl）benzohydraizide with cadmium acetate in pyridine and ethanol mixture solution.Its molecular structure was characterized by elemental analysis,IR spectra and X-ray crystal structure determination.Crystal data for this compound：tetragonal,space group I41/a,Mr=871.10,a=16.960（6）,b=16.960（6）,c=28.612（6） ,V= 8230（4）3,Z=8,Dc=1.406 g·m-3 and F（000）=3536.the final R=0.0326,wR=0.0847 for 2682 observed reflections with I 〉 2σ（I） and R=0.0460,wR=0.0896 for all reflections.In the molecular structure of the complex,the cadmium atoms are coordinated to four N and two O atoms forming a slightly distorted octahedral geometry.The intermolecular hydrogen bonds link the neighboring molecules to form a coordination polymer which was then evaluated for its anti-tumor activities against two kinds of cell lines （K562 and BGC） by MTT method.A preliminary bioactivity study indicates that the complex has distinct inhibitory effect on K562 cell lines.

Acoustic band pinning in the phononic crystal plates of anti-symmetric structure

Acoustic bands are studied numerically for a Lamb wave propagating in an anti-symmetric structure of a one- dimensional periodic plate by using the method of supercell plane-wave expansion. The results show that all the bands are pinned in pairs at the Brillouin zone boundary as long as the anti-symmetry remains and acoustic band gaps （ABGs） only appear between certain bands. In order to reveal the relationship between the band pinning and the anti-symmetry, the method of eigenmode analysis is introduced to calculate the displacement fields of different plate structures. Further, the method of harmony response analysis is employed to calculate the reference spectra to verify the accuracy of numerical calculations of acoustic band map, and both the locations and widths of ABGs in the acoustic band map are in good agreement with those of the reference spectra. The investigations show that the pinning effect is very sensitive to the anti-symmetry of periodic plates, and by introducing different types of breakages, more ABGs or narrow pass bands will appear, which is meaningful in band gap engineering.

Synthesis,Crystal Structure and Anti-ischemic Activity of(E)-1-(4-(Bis(4-methoxyphenyl)methyl)piperazin-1-yl)-3-(4-acetoxy-3-methoxyphenyl)prop-2-en-1-one

A new cinnamide derivative,（E）-1-（4-（bis（4-methoxyphenyl）methyl）piperazin-1-yl）-3-（4-acetoxy-3-methoxyphenyl）prop-2-en-1-one（C31H34N2O6,Mr = 530.60）,has been synthesized by the condensation of 1-（bis（4-methoxyphenyl）methyl）piperazine and（E）-3-（4-acetoxy-3-methoxyphenyl）acrylic acid.The compound was characterized by 1H NMR,13 C NMR,H RMS and single-crystal X-ray diffraction.The crystal belongs to the orthorhombic system,space group P212121 with a = 24.946（5）,b = 7.6380（15）,c = 14.555（3） A,V = 2773.3（10） A^3,Z = 4,Dc = 1.271 g/cm^3,F（000） = 1128,μ = 0.088 mm-1,Mo Kα radiation（λ = 0.71073 A）,the final R = 0.0641 and w R = 0.1170.A total of 3009 unique reflections were collected,of which 1760 with I 〉 2σ（I） were observed.Intramolecular C（17）–H（17B）···O（3） and C（22）–H（22A）···O（3） interactions as well as intermolecular C（27）–H（27A）···O（3） hydrogen bonds help to stabilize the crystal structure.The title compound was evaluated for the anti-ischemic activity in vitro and in vivo.The bioassay results indicated that the title compound displayed efficient activities against glutamine-induced neurotoxicity in PC12 cells and significantly prolonged the survival time of mice subjected to acute cerebral ischemia.

Synthesis,Structure and Antitumor Activities of Tridccapeptide PSPP3 from Papaver Somniferum Pollen

Five analogs and five segments of the Papavor Somniferum pollen tridecapeptidePSPP3 were designed and synthesized by using solid-phase peptide synthesis method. Theirinhibitive activities to human liver tumor cell Bel-7402 were assayed by MTT method and theirsecondary structures in solution were determined by CD spectra. The relationship of the structureand activity was discussed.

Synthesis, Crystal Structure and Anti-parasitic Activity of 2-(2-Methoxy-4-nitrophenylcarbamoyl)phenyl 4-Fluorobenzoate

The title compound 2-（2-methoxy-4-nitrophenylcarbamoyl）phenyl-4＇-fluorobenzoate （C21H15FN206, Mr = 410.35）, a fluorine-containing derivative of salicylamide, was conve- niently synthesized through two steps and crystallized in the orthorhombic space group P21/c with a = 7.6453（15）, b = 14.323（3）, c = 17.035（3） A, V= 1865.4（6） A3, Z = 4, Dc = 1.461 Mg/m^3, 2 = 0.71073 A, μ（MoKa） = 0.115 mm-1, F（000） = 848, R = 0.0705 and wR = 0.1834 for 3267 independent refections with 1 〉 2σ（I）. X-ray analysis reveals that the dihedral angles formed between the 2-methoxy-4-nitrobenzene and benzene ring, the benzene and 4-fluorobenzene, and the 2-methoxy-4-nitrobenzene and 4-fluorobenzene ring are 3.2（4）, 69.8（3） and 72.9（2）~, respectively. Bioassay shows that the title compound has anti-parasitic activity against hydatid protoscoleces.

A UNIFIED APPROACH FOR DEALING WITH THE EM SCATTERING FROM SYMMETRIC AND ANTI-SYMMETRIC STRUCTURES

It is of both the theoretical and practical importance to reduce the storage andCPU time of moment methods by utilizing the geometrical and physical features of the scatterer.An unified approach based on the group theory is presented to deal with the EM scattering fromsymmetric and anti-symmetric structures.

Anti-tumor Metastasis and Crystal Structure of N^1-(1,3,4-Thiadiazole-2-yl)-N^3-m-chlorobenzoyl-urea

The title compound N1-（1,3,4-thiadiazole-2-yl）-N3-m-chlorobenzoyl-urea （C9HTN4OSC1, Mr = 254.70） was prepared by the reaction of m-chlorophenyl isocyanate with 2-amino-1,3,4- thiadiazole in dry acetonitrile. The effect of the title compound on tumor metastasis was analyzed by Lewis-lung-carcinoma model. The bioassay showed that the title compound significantly reduced the number of lung metastasis. The crystal structure has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 11.565（2）, b = 9.5616（19）, c = 10.221（2） A, β = 111.75（3）°, Z = 4, V= 1049.8（4） A3, De = 1.612 Mg/m3, F（000） = 520, g（MoKa） = 0.544 mm^-1, R = 0.0468 and wR = 0.0922 for 1236 observed reflections （I〉 2σ（I）.

Synthesis,Crystal Structure and Anti-tumor Activity of Ethyl 3-(4-methoxyphenyl)-4-oxo-3,3a,4,6-tetrahydro-1H-furo[3,4-c]pyran-3a-carboxylate

The title compound（ethyl 3-（4-methoxyphenyl）-4-oxo-3,3a,4,6-tetrahydro-1H-furo[3,4-c]pyran-3a-carboxylate） has been synthesized,and its crystal structure was characterized by X-ray single-crystal diffraction.The crystal belongs to monoclinic,space group P21/n,with a = 10.124（4）,b = 11.754（4）,c = 13.792（5） ,β = 111.533（3）o,V = 1526.6（10） 3,Z = 4,C17H19O6,Mr = 319.32,Dc = 1.389 g/cm3,F（000） = 676,λ（MoKα） = 0.71073 ,μ = 0.105 mm-1,R = 0.0660 and wR = 0.2027 for 2993 observed reflections（I 2σ（I））.The compound shows potent anti-tumor activity in vitro.

Fractal Laser Cone Structures Proposed to Confine Antimatter

Flat, straight sheets of paper, standing vertically on edge cannot support any load placed upon their top edge, but once formed into fractal tube conic sections, they have been measured to support up to 97.52 (± 2.27) kilograms (215 (± 5) pounds) of weight with strength-per-weight ratio up to 10,336 (± 240). So, strength has been discovered to be an emergent characteristic arising solely from addition of intelligent order. It is proposed to impose such intelligent order upon, preferably, at least 6 laser beams by focusing each of them to form cones of light, arranging the cones to form a wall of a larger fractal cone, and converging all of them to a common focal point inside a vacuum chamber to give them sufficient strength near this focal point to attract, hold, and move neutral antimatter, preferably anti-lithium. This opens the new field of structural engineering of light and re-defines the concept of strength. Means of cancelling out radiation pressure by reflection of laser beams back to the common focal point are proposed to enable laser confinement of particles having low polarizability, such as anti-hydrogen. Counter-circulation of light by reflection at grazing incidence is proposed as a means of returning escaping antimatter back to the common focal point containment area. Means are proposed to inject a stream of matter into the contained antimatter to create a matter-antimatter reactor and propulsion engine. Since anti-lithium is not available, yet, means are proposed to test these structures by confining ordinary lithium, instead, and by hitting it with anti-protons and/or positrons. Means are proposed to modulate the matter-antimatter reaction with information to create modulated gravitational waves for communication. The proposed structures would enable efficient, stable, safe confinement of antimatter, which would allow better study of antimatter, and make possible renewable, clean, safe, matter-antimatter reactor generators and propulsion engines, antimatter-assisted fusion reactors, and modulated gravitational wave generators.

Synthesis, Structure Characterization and Biological Activity of Layered Vanadium Oxides [NH_3(CH_2)_2NH(CH_2)_2NH_3][V_6O_(14)]

A new layered vanadium oxide [ NH3 （ CH2 ）2NH（ CH2 ）2NH3 ] [ V6O14 ] （ compound 1 ） was synthesized and characterized by elemental analysis, IR spectrometry and single crystal X ray diffraction. The compound crystallizes ina monoclinic space group P2（1）/n with a = 1.0254（2） nm, b =0.6739（2） nm, c = 1.2400（2） nm, ,8 = 93.88 （ 3 ） °, V = 0. 8549 （ 3 ）nm^3, Z = 2, R1 = 0. 0366, wR2 = 0. 1038. Compound 1 consists of two-dimensional mixed-valence vanadium oxide layers parallelling to the bc plane. The anti-tumor activity of the compound was estimated in three human tumor cell lines in vitro.

Complex structure of human Hsp90~N and a novel small inhibitor FS5

Heat shock proteins(Hsps)are a family of abundantly expressed ATP-dependent chaperone proteins.Hsp90 is an eminent member of Hsp family.Thus far,two primary functions have been described for Hsp90:first,as a regulator of conformational change of some protein kinases and nuclear hormone receptors,and the other as an indispensable factor in cellular stress response.Hsp90 has an essential number of interaction proteins since it participates in almost every biological process and its importance is self-evident.Hsp90 has an inextricable relationship in the pathogenesis of cancer,especially in the proliferation and irradiation of cancer cells,thus being a notable cancer target.Since the discovery of geldanamycin,the first inhibitor of Hsp90,from the bacterial species Streptomyces hygroscopicus,even more attention has been focused toward Hsp90.Many structure-based inhibitors of Hsp90 have been designed to develop an innovative method to defeat cancer.However,already designed inhibitors have various deficiencies,such as hepatotoxicity,poor aqueous solubility,instability,and non-ideal oral bioavailability.Based on the aforementioned reasons and to achieve an optimal performance and fewer side effects,we designed a novel inhibitor of Hsp90,called FS5,and resolved the crystal structure of the Hsp90^N-FS5 complex(1.65 A°,PDB code 5XRB).Furthermore,we compared the complexes Hsp90^N,Hsp90^N-GDM,and Hsp90^N-ATP and suggest that the inhibitor FS5 may compete with ATP for binding to Hsp90,which can be regarded as a potential strategy for the development of novel cancer drugs in the future.

Influence of B2 ordered structure on deformation texture

The formation of cold rolling textures in FeCo, CuZn and Fe 3Al based alloys with B2 structure was analyzed using X ray diffraction technology. The difference of deformation textures obviously demonstrated the different behaviors of plastic deformation in the alloys. The boundary energy of anti phase domains has important influence on the crystallographic behaviors of B2 ordered alloys during deformation. The activation of slip systems on the ｛110｝ planes should be the main deformation mechanism in B2 ordered alloys. The mechanical twinning on ｛112｝ planes appeared frequently in CuZn alloy with lower boundary energy of anti phase domains, while a rather typical rolling texture like that in BCC metals was observed in Fe 3Al alloy with incomplete B2 structure, indicating that its boundary energy of anti phase domains does not have important influence on the deformation mechanism similar to BCC metals.

Synthesis, Structure Characterization and Biological Activity of a Novel Polyoxovanadate Cluster: [NH_3(CH_2)_2NH_2(CH_2)_2NH_3]_4·[V_6~Ⅴ V_(12)~Ⅳ O_(42)(PO_4)](PO_4)·2H_2O

A new polyoxovanadate cluster, [NH_3(CH_2)_2NH_2(CH_2)_2NH_3]_4[VⅤ_6VⅣ_ 12O_ 42(PO_4)](PO_4)·2H_2O, has been synthesized and characterized by means of elemental analysis, IR spectrometry, EPR spectrometry, TG analysis and single crystal X-ray diffraction. This compound crystallizes in a monoclinic space group C2/c with a= 2.3912(5) nm, b=1.3002(3) nm, c=2.0172(4) nm, β=105.75(3)°, V=6.036(2) nm3, Z=2, R_1=0.0572, wR_2=0.1476. It has a superKeggin structure with a Keggin unit capped by six [VO_5] moieties on the pits on every side of the Keggin unit. The anti-tumor activity of the compound was estimated in three human tumor cell lines in vitro.

Synthesis,Crystal Structure and Biological Activity of 1-(4-(4-Ethoxybenzyl)piperazin-1-yl)-2-(2-methylphenoxy)ethanone

One novel phenoxyacetamide derivative（C22H28N2O3, Mr = 368.47） has been synthesized and determined by means of NMR spectroscopy, high resolution mass spectra and single-crystal X-ray diffraction. The single crystal belongs to the monoclinic system, space group Cc with a = 14.910（3）, b = 14.592（3）, c = 38.683（8） A^°, β = 100.37（3）°, V = 8279（3） ？3, Z = 16, Dc = 1.183 g/cm^3, F（000） = 3168, μ = 0.079 mm^-1, Mo Kα radiation（λ = 0.71073A^°）, the final R = 0.0508 and wR = 0.0666 for 4120 observed reflections with I 〉 2σ（I）. There are four independent molecules in an asymmetric unit cell. The four symmetry-independent molecules have a variety of different conformations indicating considerable conformational freedom. The bioassay results indicated that the title compound displayed effective activities against glutamine-induced neurotoxicity in PC12 cells and significantly prolonged the survival time of mice subjected to acute cerebral ischemia.

Synthesis and Crystal Structure of Tianagliflozin Triacetate

The title compound tianagliflozin triacetate 1 was synthesized and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic system （C27H31C108, Mr = 518.97）, space group P21 with a = 5.3913（11）, b = 16.137（2）, c = 15.411（3） A, β = 94.15（3）°, V = 1337.3（5） A3, Z = 2, Dc = 1.289 g/cm3, F（000） = 548,μ = 0.190 mm1, the final R = 0.0374 and wR = 0.0809 for 3981 observed reflections （I 〉 2σ（I））. The structure of 1, triacetate of a highly potent SGLT2 inhibitor tianagliflozin, was unambiguously determined by single-crystal X-ray diffraction, which helped to confirm the desired fl configuration at the anomeric center and the position where the deoxylation occurred. The two benzene rings in the lattice are basically orthogonal to each other. There are four intermolecular hydrogen bonds in the crystal, which helps to further stabilize the crystal.

INVESTIGATION ON INSTABLE STANDARD OF EMBEDDED CYLINDRICAL STRUCTURE

嵌入的圆柱的结构的偏转的控制值，它是最大的偏转允许柱体的稳定性，是稳定性计算的重要数量。嵌入的柱体上的偏转和土壤压力我们由模型实验的 reinvestigated。当柱体的使倾向的角度小于等于 0 时。25deg，有效打翻反的比率逐渐地增加并且到达最大值。当柱体的使倾向的角度是超过 0.25 deg 时，有效打翻反的比率逐渐地减少。圆柱的结构的不稳定性的控制价值接近 0。2 deg，和在柱体的背边的适用的压力等于零。

Synthesis, Crystal Structure, Hirshfeld Surface Analysis and Biological Activity of 1-(Bis(4-methoxyphenyl)-methyl)-4-(2-(2-methylphenoxy)ethyl)piperazine

In this study, a novel phenoxyethylamine derivative 1-(bis(4-methoxy phenyl)-methyl)-4-(2-(2-methylphenoxy)ethyl)piperazine(C28 H35 N2O3, Mr = 454.58) has been synthesized and its structure was characterized by 1 H NMR, 13 C NMR, HRMS and single-crystal X-ray diffraction. The compound crystallizes in triclinic system, space group P1 with a = 6.1980(12),b = 12.212(2), c = 19.527(4)A,α= 93.08(3)°,β= 98.62(3)°,γ= 90.72(3)°, V = 1458.9(5)?3, Z =2, Dc = 1.035 g/cm^3, F(000)= 489,μ= 0.067 mm-1, Mo Kα radiation(λ= 0.71073 ?), the final R= 0.0693 and wR = 0.1759 for 3030 observed reflections with I > 2σ(I). The bioassay results indicated that the title compound 5 displayed effective activities against glutamine-induced neurotoxicity in PC12 cells.