THE CTYSTAL STRUCTURE OF m—FERROCENYLACETOOHENONE

<正> The title compound C18H16FeO (Mr=304. 17) crystallizes in the mono-clinic system,space group P21/c with cell constants a= 14. 428(3),b=9. 939(8),c = 10. 027(5) A .B=93. 73(1),Z=4,Dc=1.41 gcm-3 and V= 1435. 0A 3.The structure is solved by direct methods and refined by least-squares technique to final R=0. 038 and Rw=0.051 based on 2413 independent reflections with I>3o(I). Result shows that both the Cp rings are approximately parallel with dihedral angle of 1. 2 ,The phenyl ring is somewhat tilted from the Cp ring linked to it with a dihedral angle of 8. 36 . The oxygen and carbon atoms of the aceto group are almost co-planar with the phenyl ring.     

Synthesis and Crystal Structure of N-Ferrocenesulfonyl Hexahydropyridine

1 1 INTRODUCTION Sulfonamides exhibit higher pharmaceutical and pesticidal characteristics such as fungicidal, antitu- mor and herbicidal activities[1~6]. On the other hand, many ferrocene derivatives have excellent biological or physiological activities, which are used in biology and medicine owing to their lipophilicity, aroma- ticity, biological oxidisability and lower toxicity[7, 8]. In search for effective fungicide, we introduce ferro- cenyl into sulfonamide molecule to synthesize a …     

Synthesis and Crystal Structure of1,4-Bis（1H-1,2,4-triazol-1-methyl）benzene

1 INTRODUCTION 1,2,4-Triazole derivatives are used as ingradients in several antiallergic, antivirial, antibacterial drugs, etc.[1～4]. 1,2,4-Triazole and its derivatives are also very interesting ligands because they combine the coordination geometry of…     

4‐[1‐(Phenylsulfonyl)indol‐3‐yl]‐3a,4,5,9b‐tetrahydro‐3H‐cyclopenta[c]quinoline

In the title compound, C₂₆H₂₂N₂O₂S, the tetra­hydro­pyridine ring has a conformation intermediate between half‐chair and sofa. The tetrahydroquinoline mean plane makes a dihedral angle of 73.3 (1)° with the cyclopentene ring, which adopts an envelope conformation, and an angle of 45.45 (4)° with the indole best plane. The dihedral angle between the benzene and pyrrole rings is 2.6 (1)°. The orientations of the phenyl ring on the sulfonyl group and of the indole are governed by weak C—H?O interactions. The packing of the mol­ecule in the solid state is stabilized by C—H?O and C—H?N hydrogen bonds.     

Crystal Structure of 10-(2'''',5''''-Dimethoxybenzylidene) Anthrone

1 INTRODUCTION The 10-benzylidene anthrones which are important intermediate for organic syntheses[1～3] usually possess thermochromism[4] and photo- chromism[5], and have been found recently to have evident anti-cancer activity[6]. We found that the substituents in the phenyl ring will affect the bioactivity of those compounds. For more deeply investigating the structure-activity relationships (SAR) and understanding interactions between the three dimensional structure of the compound …     

Synthesis and Structure Characterization of [HgCl(η~5-C_5H_3C(CH_3)=N-3- C_5H_4N)Fe(η~5-C_5H_5)]·(1/2)CH_2Cl_2

1INTRODUCTIONThechemistryofcyclomercuratedferrocenyl-imineshasbeenofgeneralinterestfordecades,owingtotheirvariousapplicationsinorganicsynthesis,materialscience,catalysisandphoto-chemistry[1].Wehavealsostudiedalotofthesekindsofcompounds[2].Moreover,itisrep…     

Synthesis,Crystal Structure and Biological Activities of 1-（（5-（4-（4-Chlorophenoxy）-2-chlorophenyl）-2,2,3- trimethyloxazolidin-5-yl）methyl）-1H-1,2,4-triazole

The title compound 1-（（5-（4-（4-chlorophenoxy）-2-chlorophenyl）-2,2,3-trimethyl-oxazolidin- 5-yl）methyl）-lH-1,2,4-triazole （C21H22Cl2N4O2）has been synthesized and characterized by elemental analysis, IR, 1H NMR, MS and single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group Pi with a = 6.891（2）, b = 9.074（2）, c = 18.258（4）AA, α = 99.292（4）, β = 95.105（4）, γ = 108.068（3）°, C21H22Cl2N4O2, Mr = 433.33, V= 1059.3（4） Aa, Z = 2, Dc = 1.359 g/cm3, F（000） = 452,μ = 0.331 mm-1, the final R = 0.0448 and wR = 0.0994 for 3727 unique reflections. The dihedral angle between the oxazolidine ring taking an envelope conformation with a local pseudo-mirror and the triazole ring is 27.7（9）°. Weak intermolecular C-H...N hydrogen bonds and π-π interactions exist between the triazole rings of neighboring molecules, forming a three-dimensional network, which stabilizes the crystal structure. The primary biological test shows the target compound has certain fungicidal activity.     

Synthesis and Crystal Structure of the Perchlorate Salt of Diprotonated 2,3-Di-2-pyridyl-5-nitroquinoxaline

<正>The diprotonated perchlorate salt of 2,3-di-2-pyridyl-5-nitroquinoxaline [C18H13N5O2](ClO4)2·(CH3OH)·(C2H5OH) has been synthesized and characterized by elemental analysis, IR and NMR spectra. X-ray diffraction analysis at room temperature indicates that the title compound (C21H23N5O12Cl2, Mr = 608.34) crystallizes in triclinic, space group P 1 with a = 7.992(8), b = 12.82(1), c = 13.42(1) A, α = 104.77(2),β = 97.84(2), r= 95.48(2)°, V= 1305(2) A3, Z = 2,DC= 1.549 g/cm3, F(000) = 628 and μ(MoKα) = 0.317 mm-1. The final R and wR factors are 0.0566 and 0.1016, respectively with 4325 independent reflections. The quinoxaline ring makes the dihedral angles of 44.2(2) and 33.9(5)° with two protonated pyridine rings whose dihedral angle is 48.1(6)°. The favored orientation of two protonated pyridine rings is that thek N atoms are opposite to each other. There exist intra- and inter-molecular N-H…O hydrogen bonds and π…π interactions which stabilize the structure further.     

5-苯基-3,5-二乙氧基-2(5H)-呋喃酮的晶体结构

标题化合物C14H16O4的晶体结构用X-射线单晶衍射法测定。晶体属三斜晶系,P空间群,晶胞参数a =8.696(2), b=8.943(2) , c=9.379(2) ?, ( = 69.28(3), ( =76.67(3), ( =80.28(3)o, V=660.8(3) ? 3, Z=2, Mr=248.28, Dx=1.248 g/cm3, F(000)=264, μ(MoK()=0.0851 mm—1。晶体结构用直接法解出,经全矩阵最小二乘法对原子参数进行修正,最终的偏离因子为R=0.061, wR=0.089。标题化合物有2个环：呋喃酮环和苯环。由C(1),C(2),C(3),C(4),O(4)构成的五元呋喃酮环的5个原子较好地处于1个平面上,平均偏差为0.0078?。O(2),O(3) 两个原子与呋喃酮环共平面。呋喃酮环和苯环之间的两面角为79.39o。     

Cooperative C–H…O H-bonds in ‘Bay Area’and Crystal Structure of 1-(4-Methylphenyl)-3-(4-methoxyphenyl)-2-propene-1-one

1 INTRODUCTION Chalcones possessing -C=C–C=O group are res-ponsible for the photoreaction[1], biological activity[2]and non-linear optical properties[3]. During our sys-tematic searches for organic functional materials forwhich the mode of molecular self-assembling (crys-tal packing) is important, the title compound wassynthesized. Presented herein are the studies on crystalpacking of the title complex and a brief study on theC–H…O H-bonds in “bay area” (Fig. 3) of this crys-tal a…     

Ethyl β‐{2‐[4‐(dimethylamino)phenyliminomethyl]‐1‐(phenylsulfonyl)indol‐3‐yl}acrylate

The title compound, C₂₈H₂₇N₃O₄S, crystallizes in the centrosymmetric space group P2₁/n, with one mol­ecule in the asymmetric unit. In the indole ring, the dihedral angle between the fused rings is 3.6 (1)°. The phenyl ring of the sulfonyl substituent makes a dihedral angle of 79.2 (1)° with the best plane of the indole moiety. The phenyl ring of the di­methyl­amino­phenyl group is orthogonal to the phenyl ring of the phenyl­sulfonyl group. The dihedral angle formed by the weighted least‐squares planes through the pyrrole ring and the phenyl ring of the di­methyl­amino­phenyl group is 7.8 (1)°. The molecular structure is stabilized by C—H?O and C—H?N interactions.     

Synthesis and crystal structure of hexahydrobis[(1,3-p-dimethylaminobenzyl)-1,3-diazepine]-2-selenone, C23H32N4Se.

In the title compound, C23H32N4Se, was synthesized and its crystal structure was determined by single crystal X-ray diffraction. The compound crystallizes in orthorhombic system, space group Pbca, a = 10.9960(10)A, b = 14.9460(9)A, c = 27.565(5)A and Z = 2. According to X-ray crystallographic studies, the diazepine ring is observed to be in a disordered state. The site-occupancy of the major compenent refined to 0.53(1). The C=Se bond length of 1.862(4)A is a double bond character. The dihedral angle between the two phenyl rings is 37.7(2) degrees.     

Synthesis, Crystal Structure and Fungicidal Activity of 3- ( 4- Chloro- 3- ethyl- 1 -methyl- 1 H- pyrazol- 5-yl ) - 6- (E) phenylvinyltriazolo [ 3, 4-b ] - 1,3, 4-thiadiazole

1　ＩＮＴＲＯＤＵＣＴＩＯＮＩｎｒｅｃｅｎｔｙｅａｒｓ ,ｔｒｉａｚｏｌｏ[3,4, ｂ] 1 ,3,4 ｔｈｉａｄｉａｚｏｌｅｄｅｒｉｖａｔｉｖｅｓｈａｖｅｂｅｅｎａｔ ｔｒａｃｔｉｎｇｍｕｃｈａｔｔｅｎｔｉｏｎｆｒｏｍｃｈｅｍｉｓｔｓａｎｄｐｈａｒｍａｃｏｌｏｇｉｓｔｓｂｅｃａｕｓｅｔｈｅｙｓｈｏｗｂｒｏａｄｓｐｅｃｔｒａｏｆｂｉｏｌｏｇｉｃａｌａｃｔｉｖｉｔｉｅｓ,ｓｕｃｈａｓｉｎｓｅｃｔｉｃｉｄａｌ[1 ] ,ａｎｔｉｆｕｎｇａｌ[2 ] ,ｈｅｒｂｉｃｉｄａｌ[3] ,ａｎ ｔｉｂａｃｔｅｒｉａｌ[4] ,ｈｙｐｏｔｅｎｓｉｖ…     

Synthesis and Crystal Structure of Binuclear Copper （Ⅱ） Complex Containing （Dimethylaminomethyl）ferrocene

1 INTRODUCTION Transition metal complexes with ferrocene are of considerable interest in the past fifty years because of their novel structures and special properties[1, 2]. The chemistry of ferrocene and its derivatives has become richer and richer in the last decade. Many complexes containing ferrocenyl have been synthesized and characterized[3～5]. Recently we have reported the synthesis and crystal structure of dibromo[1,1?bis(diphenylphosphino)- ferrocene]cadmium (Ⅱ)[6]. Herein we…     

SYNTHESIS AND CRYSTAL STRUCTURE OF S-BENZYL-N-(FERRO-CENYL) METHYLIDENEDITHIOCARBAZATE

<正> C_19H_18N_2S_2Fe, Mt = 394. 33, monoclinic, P2_1/c,a = 7. 726 ( 7) , b = 11. 098(1 ),c= 21. 300(6) A ,β=100. 40(7)°,V= 1796. 2 A3,Z = 4,DC = 1. 458g·cm-3;MoKa,(λ=0. 71073A),μ=10. 635cm-1,F(000) = 816,room temperature,final R=0. 098,Rw=0. 121 for 3250 unique reflections,2306 reflections with I>3σ(I). The title compound is a new Schiff base which is made by condensation of formoylferrocene, FC-CHO and S-benzyldithiocarbazate. The mean Fe-C distance is 2. 04 A. The mean C-C distances in the cyclopentadienyl rings with and without side chain are 1. 43 and 1. 38 A,respectively. Electron migration from cyclopentadienyl ring to side chain is evident. A substantial Kekule-type distortion of the phenyl ring on the side chain is indicated.     

Synthesis and Crystal Structure of 1,2-Bis(1-phenyl-3-methylthio- 4-iminopyrazolo[3,4-d]pyrimidin-5-yl) ethane

1 INTRODUCTION As purine analogs, pyrzolo[3,4-d]pyrimidines have anti-tumor[1], antibacterial[2] and anti-leukemic activities[3,4]. Few of these, however, have been studied for pesticidal activity. It is reported that some substituted pyrzolo[3,4-d]pyrimidines have good fungicidal activity[5~7]. These prompted us to study pyrazolo[3,4-d]pyrimidines analogs further. It is shown that two possible products can be formed in the reaction of ethyl N-pyrazolylformimidate with alkylamines as sh…     

Synthesis and Crystal Structure of 2-(4''-Methylphenoxy)-5,8,9-trimethyl-3-phenyl Thieno[3'',2'':5,6]pyrido[4,3-d]pyrimidin-4-(3H)-one Hydrochloride

The title compound 2-(4′-methylphenoxy)-5,8,9-trimethyl-3-phenyl thieno[3′,2′:5,6]pyrido[4,3-d]pyrimidin-4(3H)-one hydrochloride (C26H23Cl4N3O2S, Mr = 583.33) has been deter- mined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c with a = 14.8442(11), b = 11.5131(8), c = 17.2010(13) (A), β = 113.7250(10)o, V = 2691.3(3) (A)3, Z = 4, Dc = 1.440 g/cm3, S = 1.094, μ = 0.547 mm-1, F(000) = 1200, the final R = 0.0571 and wR = 0.1458. X-ray analysis reveals that the title compound combines with a molecule of dichloromethane by an intramolecular hydrogen bond. The thienopyridine ring is almost coplanar, and the dihedral angle between the thiophene plane and the pyridine plane is 0.6o.     

The ansa‐zirconocene [bis(η5‐cyclopentadienyl)phenylphosphine]dichloridozirconium(IV)

In the title compound, [Zr(C₁₆H₁₃P)Cl₂], the geometry at the metal atom is distorted tetrahedral; the Cl—Zr—Cl angle is 101.490 (16)° and the cyclopentadienyl (Cp) centroids subtend an angle of 122.63 (3)° at the Zr atom. The P atom lies 0.474 (3) and 0.496 (3) Å out of the planes of the Cp rings. The C—P—C angle of 91.42 (7)° reflects the pincer effect of the two Cp rings. Three C—H...Cl, one C—H...P, one C—H...π and one Cl...P interaction link the molecules to form thick layers parallel to the bc plane.     

Synthesis and Crystal Structure of 4-（2-Chlorophenyl）-5-cyano-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[3,4-b]Pyridine under Microwave Irradiation

1 INTRODUCTION The pyrazolo[3,4-b]pyridine system has many interesting biological and pharmacological proper- ties, such as active antitubercular agents[1, 2], active agents against gram positive and negative bacteria[3], ACTH(Adrenocorticotropic hormone…     

Synthesis,Crystal Structure and Herbicidal Activity of O,O＇-Diethyl-N-[2-（5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yloxy）-benzoxyl]-1-amino-benzyl phosphonate

The crystal structure of the title compound (C25H28N5O5P,Mr=509.49) has been determined by single-crystal X-ray diffraction.The crystal is of monoclinic,space group P21/c with a=13.0726(4),b=13.4513(4),c=15.103(1),β=93.650(1)°,V=2650.29(14)3,Z=4,Dc= 1.277 g/cm3,F(000)=1072,μ(MoKα)=0.147 mm-1,the final R=0.0748 and wR=0.1956 for 3186 observed reflections (I 2σ(I)).The fused triazolopyrimidine system ring is coplanar,the dihedral angles between the triazolopyrimidine and C(1)-C(3)-C(5) phenyl,the triazolopyrimidine and C(17)-C(19)-C(21) phenyl,and the two phenyl rings are 66.87,58.79 and 80.11o,respectively.Intramolecular N(5)-H(5A)…O(3) and intermolecular C(2)-H(2)…N(4),C(18)-H(18)…O(3),C(19)-H(19)…O(2) and C(24)-H(24C)…N(4) hydrogen bonds together with C-H…π interactions contribute to the stability of the structure and result in a three-dimensional framework.The preliminary bioassay indicates that the title compound exhibits moderate herbicidal activity against dicotyledonous plants (Brassica campestris L) at the concentration of 100 mg/L.