Synthesis and Crystal Structure of 1-（N,N-Di-（p-toluenesulfonyl））-amino- 2-（N＇-p-toluenesulfonyl）-amino-3,5-dinitrobenzene

The title compound, 1-(N,N-di-(p-toluenesulfonyl))-amino-2-(N'-p-toluenesulfonyl)-amino-3,5-dinitrobenzene, was synthesized and structurally determined by single-crystal X-ray diffraction method. It crystallizes in orthorhombic, space group Pna21 with a = 13.723(2), b =25.354(4), c = 8.6565(12)(A), V= 3011.9(8)(A)3, Z= 4, Mr = 660.68, F(000) = 1368, Dc = 1.457 g/cm3,μ = 0.309, the final R = 0.0609 and wR = 0.1042. The H atom of N2-H group, which is the unique recognition site to anion, is enveloped by two oxygen atoms and one benzene from two and one p-toluenesulfonyl moieties, respectively.     

Synthesis and Crystal Structure of 5-N-i-Propyl-2- （ 2＇ -nitrobenzenesulfonyl） -glutamine

The title compound, 5-N-i-propyl-2-(2′-nitrobenzenesulfonyl)-glutamine, was synthesized and its structure was confirmed by IR, MS, ¹H NMR, and elemental analysis. The single crystal structure of the title compound was determined by X-ray diffraction. The crystal belongs to Monoclinic, space group P2 (1), with a = 0.69281(11) nm, b = 0.76508(12), c = 1.5843(3) nm, = 90°, β = 90.941(3)°, γ = 90°, V = 0.8397(2) nm³, Z = 2, D_c = 1.477 g/cm³, μ = 0.236 mm^-1, F(000) = 392, R = 0.0297, and wR = 0.0664.     

Synthesis and Crystal Structure of 3,3＇-Bis（2-benzimidazolyl）-2,2＇-dipyridine with Hydrated Zinc（Ⅱ） Perchlorate

The reaction of Zn(ClO4)2·6H2O with 3,3'-bis(2-benzimidazolyl)-2,2'-dipyridine (L) gave a mononuclear zinc(II) complex: [ZnL2](ClO4)2·2DMF·4H2O, which was structurally characterized by EA, IR, UV, 1H NMR, fluorescence spectrum and single-crystal X-ray diffraction. The crystal (C54H54Cl2N14O14Zn, Mr = 1259.38) belongs to the monoclinic system, space group C2/c with a = 20.874(2), b = 14.9953(16), c = 20.462(3) , β = 101.553(2)°, V = 6274.8(13) 3, Z = 4, Dc = 1.333 g/cm3, F (000) = 2608, μ(MoKα) = 0.548 mm–1, R = 0.0682 and wR = 0.1931 for 4984 observed reflections with I > 2σ(I). The Zn(II) is four-coordinated in a slightly distorted tetrahedral geometry through four N atoms from four benzimidazole units of two ligands. In the crystal lattice, the [ZnL2]2+ cations are linked to each other by extensive intermolecular hydrogen bonds between nitrogen atoms of benzimidazole rings, water and DMF molecules.     

Synthesis,Dimer Crystal Structure and Herbicidal Activity of 2-（4-Ethoxybenzoyl）cyclopentane-1,3-dione

The title compound 2-(4-ethoxybenzoyl)cyclopentane-1,3-dione(C14H14O4) was synthesized, and its crystal structure was studied. It crystallized in the triclinic system, space group P1 with a = 8.980(2), b = 9.080(2), c = 15.482(3) , α = 93.49(3), β = 93.84(3), γ = 107.27(3)°, Dc = 1.365 g/cm3, Z = 4, λ = 0.71073, μ(MoKα) = 2.769 mm-1, Mr = 246.25, V = 1198.5(4)3, F(000) = 520, the final R = 0.0559 and wR = 0.1278 for 2301 observed reflections with I 2σ(I). In the crystalline state, the molecular skeleton contains one enol grouping, which is intramolecularly hydrogen bonded to a neighboring keto O atom. Preliminary bioassay result showed that this compound provided 93.8% and 87.2% control of B. campestris and A. retroflexus at post-emergence at 375 g/hm2.     

Structure of GdMg（BO2）5 Crystal

1 INTRODUCTION With the development of diode-pumped solid-sta- te lasers, the research to find more efficient materials for these lasers is gaining more importance. The luminescent materials host LnMgB5O10 may become potential solid-state laser materials[1, 2]. Nd3 -doped GdMg(BO2)5 as a potential diode-pumped laser crystal has been grown in our lab and characterized by a very strong absorption at near 808 nm and intense emission. Although the previous work repor- ted LaMg(BO2)5 with…     

Synthesis and Crystal Structure of （4S）-5-（2-Methoxy-2-oxoethylamino）-5-oxo-4-（3,4,5-trimethoxybenzamido） Pentanoic Acid

1 INTRODUCTION Aminopeptidase N (APN), a member of mem- brane-bound zinc-dependent exopeptidase, is known to be high expression on the brush border membran- es of the small intestine and renal proximal tubules[1]. The over-expression of APN has been involved in several pathological conditions including cancer[2], leukemia, diabetic nephropathy[3], rheumatoid arth- ritis[4], angiogenesis[5] and central nervous system di- seases, such as Alzheimer’s disease[6]. This has led to the sear…     

‘Whole-molecule Disorder’ Refinement of 4-（4-Hydroxybenzylideneiminio）phenol Hemichloride Hemihydroxide

The two independent cations of the salt, [HO-C6H4-CH=NH-C6H4-OH]·1/2OH·1/2Cl, are both disordered about an axis connecting the two oxygen atoms at the para-positions of the aromatic rings, the disorder being in a 83:17 ratio in one cation and 91:9 in the other. The hydroxide and chloride anions are ordered. The treatment of the nearly ‘whole-molecule disorder’ by employing a small number of restraints is described. Crystal data: C13H12.5Cl0.5NO2.5, triclinic, P , a = 9.1731(4), b = 9.2048(4), c = 15.9144(7) , α = 104.822(1), β = 90.077(1), γ = 118.641(1)o and V = 1127.86(9) 3 at –173 K.     

Synthesis and Crystal Structure of N,N＇-Bis-[3-chloro-5-S-（1-menthyloxy）- 2（5H）-4-furanon-yl]-propane-1,3-diamine

The title compound, N,N＇-bis-[3-chloro-5-S-（l-menthyloxy）-2（5H）-4-furanon-yl]- propane-l,3-diamine （C31H48Cl2N2O6, Mr = 615.61）, has been synthesized and characterized by IR, 1H NMR, MS, elemental analysis and single-crystal X-ray diffraction. The crystal crystallizes in the monoclinic system, space group C2 with a = 16.1091（4）, b = 11.1880（3）, c = 19.2854（5） A, β = 106.297（2）°, V = 3336.12（15） A3, Z = 4, Dc = 1.226 mg/m3,μ = 0.237 mm^-1, F（000） = 1320, the final R = 0.0531 and wR = 0.0700 for 2760 observed reflections （I 〉 2σ（I））. X-ray analysis reveals that the title compound possesses four rings： two chiral five-membered furanone rings and two six-membered cyclohexane rings with chair conformation, containing eight chiral centers： C2（S）, C3（R）, C5（R）, C10（S）, C18（S）, C21（R）, C22（S） and C25（R）. The structure is stabilized by N-H…O hydrogen bonding interaction.     

双呋喃氟脲嘧啶的晶体结构

1,3-双(2′-四氢呋喃)-5-氟脲嘧啶(简称FD-1)晶体属三斜晶系,α=8.911(4),b=11.744(5),c=12.320(7)Å,α=99.69(4)°,β=93.49(4)°,γ=97.83(4)°。空间群为P1,Z=4。R=0.089。对比了FD-1,FT-207和5-Fu三个同系列抗癌药物结构及其抗癌疗效。     

Crystal Structure of 2－Thio－2－（3＇－methyl－4＇－chloro－oxyphenyl）－1，3，2－benzodioxaphosphole

ＣｒｙｓｔａｌＳｔｒｕｃｔｕｒｅｏｆ２－Ｔｈｉｏ－２－（３＇－ｍｅｔｈｙｌ－４＇－ｃｈｌｏｒｏ－ｏｘｙｐｈｅｎｙｌ）－１，３，２－ｂｅｎｚｏｄｉｏｘａｐｈｏｓｐｈｏｌｅＳｕｎＭｉｎｇ；ＬｉｕＸｉａｏ－Ｌａｎ；ＭｉａｏＦａｎｇ－Ｍｉｎｇ（Ｉｎｓｔｉｉｔ...     

(E,E)-1,1′-[1,2-Bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene) revisited: threefold configurational disorder of (S,S), (R,R) and (S,R) isomers,a detailed critique

Crystal structures described as concomitant triclinic ( I ) and monoclinic ( II ) polymorphs of meso-(E,E)-1,1′-[1,2-bis(4-chlorophenyl)ethane-1,2-diyl]bis(phenyldiazene) [Mohamed et al. (2016). Acta Cryst. C 72 , 57–62] have been re-investigated. The published model for II was distorted due to forcing the symmetry of space group C2/c on an incomplete structure model. It is shown here to be a likely three-component superposition of S,S and R,R enantiomers with a lesser amount of the meso form. A detailed analysis of how the improbable distortion in the published model aroused suspicion and the subsequent construction of undistorted chemically and crystallographically plausible alternatives having the symmetry of Cc and C2/c is presented. For the sake of completeness, an improved model for the triclinic P structure of the meso isomer I , revised to include a minor disorder component, is also given.     

Synthesis and Crystal Structure of Methyl 2-(Diphenylamino)-4-phenyl-1,3-thiazole-5-carboxylate

The title compound, methyl 2-(diphenylamino)-4-phenyl-1,3-thiazole-5-carboxylate, 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 and elemental analysis. These experimental studies were supported by quantum mechanical calculations. The structure was solved in monoclinic, space group P21/c with a = 9.573(3), b = 19.533(7), c = 9.876(3), β = 92.35(4)°, V = 1845.2(10)3, T = 85(2) K, Z = 4, R = 0.040 and wR = 0.089 for 6424 observed reflections withI>2σ(I).     

Synthesis and Crystal Structure of 1-(o-methylphenyl)-2-(p-methoxyphenyl)-1,3,2-diazaphospholidin-4-thione-2-sulfide

11NTRODUCTIoNThederivativesofdiazaphospholidinoneorthecorrespondingthionesareknowntopossessinterestingbiologicalproperties,suchasherbicidalactivity"'2i.Inrecentyears,itwasreportedthatthel,4,2-diazaphospholindine-5-thione-2havegoodselectiveherbicidalactivity"'41.Tolookformoreeffectiveherbicideswithlowtoxicity,aseriesofnovel1-(o-methylphenyl)-2-(p-methoxyphenyl)-phospholidin-4-thione-sulfideshavebeensynthesizedandtheirmolecularstructuresstudied.PreliminarybioassaysshowthatthesecomPoundshaveg…     

Synthesis,Crystal Structure and Antibacterial Activities of 4-Methyl-2-(4-methylphenyl)-5-(2-thiazolinyl)-1,3-thiazole

4-Methyl-2-(4-methylphenyl)-5-(2-thiazolinyl)-1,3-thiazole, a novel compound, was synthesized by the annulation of 5-hydroxyethylcarbamoyl-4-methyl-2-(4- methylphenyl)-1,3-thiazole with P_2S_5. 5-Hydroxyethylcarbamoyl-4-methyl-2-(4-methylphenyl)-1,3-thiazole was prepared from the starting material of p-tolunitrile. The newly synthesized compounds were characterized by elemental analysis, IR, NMR(~1H, ~(13)C) and MS spectra. Hence, the crystal of the title compound was obtained, and its structure was determined by X-ray diffraction analysis. The crystal belongs to the triclinic system, space group P1 with a = 7.354(4), b = 8.383(4), c = 11.543(6) ?, α = 76.688(6), β = 72.299(6), γ = 88.157(6)°, V = 659.2(6) ?~3, Z = 2, M_r = 274.39, D_c = 1.382 g/cm~3, μ = 0.386 mm~(-1), F(000) = 288, R = 0.0586 and w R = 0.1808 for 2984 unique reflections with 2213 observed ones(I 2σ(I)). The title compound was also screened for its antibacterial activities against Bacillus subtilis and Escherichia coli. The result indicates that the target compound presents potential antimicrobial activities, and that the minimum inhibitory concentration(MIC) values of the title compound against the two tested strains are both 62.5 μg/mL.