7,7-二甲基-2-对溴苯基-4-苯基-5-氧代-1,4,5,6,7,8-六氢化-6H-喹啉的合成及晶体结构

标题化合物C23H22BrNO是由1-(4-溴苯基)-3-苯基-2-丙烯-1-酮与5,5-二甲基-1, 3-环己二酮在N, N-二甲基甲酰胺(DMF)中在NH4OAc催化下反应而得。结构通过单晶X-射线衍射分析确定,其晶体属于单斜晶系,空间群C2/C, a = 19.678(4),b = 13.571(2),c = 17.311(3) 牛琤 = 118.74(1),Mr = 408.33, V = 4055(1) ?,Dc = 1.338 g/cm3, Z = 8, m (MoKa) = 2.038 mm-1, F(000) = 1680, R = 0.0539,wR = 0.1369。X-衍射分析表明,六元环C(10)C(13)C(16)C(17)采用半椅式构象:原子C(10),C(11),C(12),C(16)和C(17)在同一个平面内,而原子C(13)远离平面为0.3282 牛闷矫嬗?个苯环的夹角分别为41.09, 81.97,2个苯环的夹角为75.87。另外在晶体结构中,存在1个分子间氢键。     

水合羟基高氯酸镍(Ⅱ)的晶体结构(英)

Green single crystal of the title compound was accidentally obtained by the reaction of N,N′-bis(pyridylcarbonyl)-4,4′-diaminodiphenyl ether (L) with nickel perchlorate. In the structure of [Ni( μ₃-OH)( μ₃-ClO₄)(H₂O)]_n, the local coordinating geometry around Ni center displays a distorted octahedron in which one coordination site of each metal atom was occupied by a water molecule. Each perchlorate anion and hydroxyl group acts as a tridentate bridging spacer to bind three Ni atoms, thus resulting in the formation of two-dimensional layered network. CSD: 414263.     

微波辐射下4-(4-羟基-3-甲氧基)苯基-3,3,6,6-四甲基-1,8-二氧代1,2,3,4,5,6,7,8,9,10-十氢吖啶的合成和晶体结构

标题化合物C24H29NO4?1/2C2H5OH稨2O)由香兰素、5,5-二甲基-1,3-环己二酮、醋酸铵在微波辐射下干反应并经95%乙醇重结晶而得C24H29NO4穀2(C2H5OH稨2O)晶体。结构通过单晶X-射线衍射法确定,其晶体属单斜晶系,空间群P21/n, a = 9.810(2), b = 14.516(3), c = 17.008(3) ? b = 101.03(2), V = 2377.2(8) ?, Z = 4, Mr = 427.52, Dc = 1.195 g/cm3 , m(MoKa) = 0.082 mm-1, F(000) = 920。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 = 0.0406, wR = 0.0892。X-射线衍射分析结果表明,吡啶环和与之稠合的2个六员环均为信封式构象。     

Molecular and Crystal Structure of 1-(4-Chlorophenyl)- 3- (4-Nitrophenyl)- 1-Triazene

１　ＩＮＴＲＯＤＵＣＴＩＯＮＩｔｈａｓｂｅｅｎｒｅｐｏｒｔｅｄｔｈａｔ１,３－ｄｉｐｈｅｎｙｌｔｒｉａｚｅｎｅｓｈｏｗｓａｕｔｉｔｕｍｏｒａｃｔｉｖｉｔｙｃｏｍｐａ－ｒａｂｌｅｔｏｔｈａｔｏｆ３,３－ｄｉｍｅｔｈｙｌ－１－ｄｉａｒｙｌｔｒｉａｚｅｎｅｓ．１,３－ｄｉａｒｙｌｔｒｉａｚｅｎｅｓｃａｎａｃｔａｓｐｒｏ－ｄｒｕｇｓ,ｏｒｃａｒｒｉｅｒｏｆｄｉａｚｏｎｉｕｍｃｏｍｐｏｕｎｄｓ,ｓｉｎｃｅｔｈｅｙｕｎｄｅｒｇｏｈｙｄｒｏｌｙｓｉｓｔｏｆｏｒｍａｒｙｌｄｉａｚｏｎｉｕｍｃｏｍｐｏｕｎｄｓ〔１…     

Studies on Selena-Macrocyclic Amides Synthesis and Structural Characterization of 7-Phenyl-5, 9-dioxo-1-selena-4, 7, 10-triazacyclododecane and 6-(4-Nitrobenzyl )-5, 9-dioxo-1, 4, 7, 10-selenatriazacyclododecane

lmTR0DUCTI0NSincetheseleniumcoronandswereachivevedin1989tli,thesynthesisandcoor-dinationchemistrystudyofthismacrocycliccomPOundshavereceivedwideattentionowingtotheirstrongcomplexingabilitiestowardssoft.transiti0nandheavymetals.InourprevibuspaPer,wereP0rtedthecrystalstructureoftw0selenacrownethers(2'3)andaPd(1)complexwith10'selenabenzo-15-crown-5t4i.Duetothedifficultyofthepreparationsofselenium-nitr0genmixeddonorc0n-..tainingmacrocycles,thestudyontheseligandsisconsiderablyscarce.Thesynthes…     

Synthesis and Crystal Structure of 4,5-Diazafluorene-9-one Azine Hydrochloride Hydrate

1 INTRODUCTION During the study of polynuclear complexes with the aim to investigate the magnetic super-exchange interaction between the adjacent metal ions bridged by a conjugation molecule[1], we have made efforts to prepare complexes bridged by 4, 5-diazafluorene-9-one azine (DAA) and found that the coordination ability of DAA is poor in the acidic solution. In order to probe the reason, DAA has been crystallized from the hydrochloric acid solution and its crystal structure has b…     

Synthesis and Crystal Structure of O,O'-Diisopropyl-5-(4-chlorophenyl)-1-hydroxy-2E,4E-pentadienylphosphonate

1　INTRODUCTIONAbscisicacid(ABA)isoneofplanthormoneswhichwasisolatedfromyoungcottonfruitsin1963[1].Itnotonlyinhibitsplantgrowth,butalsoprotectsplantsa-gainstdeprivationofwaterduringdroughtdays[2].Hydroxyalkylphosphonicacidsandtheirderivativesappeartobeveryimportantfortheirwidebiologicalactivitiesintheinhibitionofenzymes,fungicidesandplantgrowthregulation[3].Wedesignedandsynthesizedthetitlecompound4,theunsaturatedphosphonateanaloguesofABA,whichexhibitsplantinhibitoryactivityontheelongati…     

Structures of 1-（3,4-Dihydroxyphenyl）-2-（3,4-dimethoxyphenyl） ethanone and Its Hydrate Complex

The title compounds, C16H16O5 (I) and C16H16O5·H2O (II), were structurally characterized by single-crystal X-ray diffraction. Compound I crystallizes in monoclinic space group P21/c with a = 10.5574(10), b = 8.3576(9), c = 16.5528(16) , β = 91.762(3)°, Z = 4, R = 0.0524 and wR = 0.1084. The molecules are jointed into a chain by intermolecular O-H···O and C-H···O hydrogen bonds, which form layers parallel to (001). The chains run along the [110] and [110] directions alternatively layer by layer, and are assembled into a network by intermolecular O-H···O (carboxyl) hydrogen bonds. On the other hand, the hydrate complex (II) crystallizes in the triclinic space group P1 with a = 5.1451(2), b = 10.4583(4), c = 14.8267(5) , α = 70.900(2), β = 82.478(2), γ = 81.359(2)°, Z = 2, R = 0.0393 and wR = 0.0983. The molecules are linked into infinite two-dimensional ribbons by O-H···O (carbonyl) and solvent-bridged O-H···O hydrogen bonds.     

Molecular and Crystal Structure of 1-(4-Chlorophenyl)-3-(2-nitrophenyl)-1-triazene

1　ＩＮＴＲＯＤＵＣＴＩＯＮＩｔｈａｓｂｅｅｎｒｅｐｏｒｔｅｄｔｈａｔ1,3ｄｉｐｈｅｎｙｌｔｒｉａｚｅｎｅｓｈｏｗｓａｎｔｉｔｕｍｏｕｒａｃｔｉｖｉｔｙｃｏｍｐａｒａｂｌｅｔｏｔｈａｔｏｆ3,3ｄｉｍｅｔｈｙｌ1ａｒｙｌｔｒｉａｚｅｎｅｓ.1,3Ｄｉａｒｙｌｔｒｉａｚｅｎｅｓｃａｎａｃｔａｓｐｒｏｄｒｕｇｓ,ｏｒ‘ｃａｒｒｉｅｒｓ’ｏｆｄｉａｚｏｎｉｕｍｃｏｍｐｏｕｎｄｓ,ｓｉｎｃｅｔｈｅｙｕｎｄｅｒｇｏｈｙｄｒｏｌｙｓｉｓｔｏｆｏｒｍａｒｙｌｄｉａｚｏｎｉｕｍｃｏｍｐｏｕｎｄｓ[1,2].Ａｎｄｓｏｍｅｏｎｅｈ…     

Synthesis and Crystal Structure of 2-（4-Chlorophenyl）-1,4,5-triphenyl-1H-imidazole

The compound 2-(4-chlorophenyl)-1,4,5-triphenyl-1H-imidazole(1,C27H19ClN2) has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction.The crystal of 1 belongs to the triclinic system,space group P with a = 10.3350(19),b = 10.238(2),c = 11.201(2) ,α = 85.957(16),β = 83.148(15),γ = 66.467(15)°,V = 1078.5(4) 3,Mr = 406.89,Z = 2,F(000) = 422,Dc = 1.257 g/cm3,μ = 0.193 mm-1,T = 298(2) K,S = 1.092,R = 0.0702 and wR = 0.1258.The imidazole ring system is planar and makes a dihedral angle of 40.3° with the chlorobenzene ring.     

Synthesis and Crystal Structure of 6-(3''''-Indolyl)-8-(p-chlorophenyl)-10,10dimethyl-10H-pyrido [1,2-a] Indolium Perchlorate

1 INTRODUCTION The substituted 10H-pyrido [1,2-a] indolium per-chlorate can be used as photosensitive dyestuff andfluorescent whitener or organic light-guide sensiti-zers. Its properties have the relationship with the struc-ture, especially the conjugate…     

Synthesis and Crystal Structure of 1-[4-(Pyrimidin-2-yl)piperazin-1-ylmethyl]-1H-benzotriazole

1 INTRODUCTION Based on the reported 1.65 ? high resolution crystal structure of spinach KARI (ketol-acid reduc- toisomerase) complex[1], we obtained 279 molecules with low binding energy toward KARI from MDL/ ACD 3D database searching, using program DOCK 4.0[2]. These potential structures provide further information for the design of new KARI inhibitors, one of novel derivatives of which as the title com- pound has been synthesized. Its crystal structure will provide us more inf…     

Synthesis and Crystal Structure of 1-(1''''- t- Butyl-5''''-methyl-4-pyrazolyl-carbonyl)- 3,5-dimethyl-1H-yl-pyrazole

1 INTRODUCTION Pyrazole and its derivatives represent one of the most active classes of compounds possessing a wide spectrum of biological activities. During the past years considerable evidence has been accumulated to demonstrate the efficacy of pyra- …     

Crystal Structure of Diethyl 1-(6-methyl-2-benzothia-zolylamino)-2, 4-dichlorophenylmethylphosphonate

１ＩＮＴＲＯＤＵＣＴＩＯＮα Ａｍｉｎｏｐｈｏｓｐｈｏｎｉｃａｃｉｄｓ,ｂｉｏｉｓｏｓｔｅｒｅｓｏｆｎａｔｕｒａｌａｍｉｎｏａｃｉｄｓ,ｈａｖｅａｔｒａｃｔｅｄｍｕｃｈａｔｅｎｔｉｏｎｂｅｃａｕｓｅｔｈｅｙｓｈｏｗｗｉｄｅｂｉｏｌｏｇｉｃａｌａｃｔｉ...     

Molecular and Crystal Structure of 4-[2-(4-Dimethy aminophenyl)ethenyl]-1-methypyridinium tetraphenylborate

The title compound, C40H39N2B, Mr=558.54, crystallizes in space group P21/c, monoclinic, a=18.013(3), b=10.821(2), c=17.321(3),β=112.20(1)°, V=3125.9(9)3, Z=4, Dc=1.187g/cm3, μ(MoKα)=0.068mm-1, F(000)=1192. The final R and wR(F2) are 0.0467 and 0.0972 for 2353 observed reflections (I>2σ(I)), respectively. In the title molecule, the pyridyl ring of the cation makes dihedral angle of 19.94° with the phenyl ring. The anion takes a slightly distorted tetrahedral geometry. In the crystal, along the screw axis b, the centrosymmetric anion pairs form double chains, which are in turn related by the glide plane c, forming double layers. The centrosymmetric cation pairs are related by screw axis b and located between the double sheets of the anion.     

Molecular and Crystal Structure of 1- ( 2- chloro) - Benzoyl - 3- (4- methylphenyl ) Thiourea

1　INTRODUCTIONBenzoylphenyltioureas having a generalformula( ) were reported to have in secticidalactivity〔1〕,which isclosely related to theirstructures,particularly tothedi hedralangle between the- CONH- plane and phenylring〔2〕.Surprisingly there islittle reported in the literature,only three related structures stored in CSD〔3〕 until1 998.In thispaper,we reportthe crystalstructure ofthe title compound.R CONHCSNHR2　EXPERIMENTAL2 .1　Synthesis　　The synthesisofthetitl…     

N-苯基-3-(p-氯苯)全氢螺[苯并[b]异■唑7,1′环己烷]-4酮的合成及晶体结构

合成并测定了N-苯基-3－（p-氯苯）全氢螺[苯并[b]异唑7，1-环已烷]-4-酮（3）的单晶结构，晶体分子式C24H26ClNO2,Mr=395.93，晶体属单科晶系，空间群为P21／c，晶胞参数结构的偏离因子R=0．037，Rw=0．039。分子3存在着两个螺六员环（A和B），A环具有通常的椅式构型，B环是扭船式构型。B环和五员异呼吐环C环并连，C环有些扭曲，结构分析结果表明，分子3具有“顺-顺”构型。     

Crystal Structure of 3－［（α－Phenyl） triphenyl germylethyl］－4－phenyl－Δ~2－1，2，4－triazoline－5－thione

ＣｒｙｓｔａｌＳｔｒｕｃｔｕｒｅｏｆ３－［（α－Ｐｈｅｎｙｌ）ｔｒｉｐｈｅｎｙｌｇｅｒｍｙｌｅｔｈｙｌ］－４－ｐｈｅｎｙｌ－Δ~２－１，２，４－ｔｒｉａｚｏｌｉｎｅ－５－ｔｈｉｏｎｅＣｈｅｎＲｕ－Ｙｕ；ＬｉＦｅｎｇ－Ｆｕ（ＩｎｓｔｉｔｕｔｅｏｆＥｌｅ?..     

Crystal Structure of 3- (4-Methoxyphenyl )- 1-methylpyrrolo [2, 1-b] benzothiazole

lINTR0DUCTI0NSincebiologicalandpharmacol0gicalactivitieshavebeenwellknownfornumer-ousheterocyc1icar0matictricyc1es""',muchattenti0nhasbeenpaidtothesynthesisoftheheterocycliccompoundswithnovelringsystem(').Inrecentyears,ourwork-inggr0uphassynthesizedaseries0f1,5-benzothiazepineandl,5-benz0diazepinetri-cyclicderivativesandstudiedtheirstructurest4~10i.l,3-Disubstituded-pyrr0l0F2,1-bjbenz0thiazo1eshavebeenobtainedasmainbyproductsinthecycloadditionreactionofl,5-benzothiazepineswithdichl0rocarbe…     

Crystal Structure of 4—（4—chlorophenyl）—7,7—dimethyl—2,5—dioxo—1,2,3,4,5,6,7,8—octahydroquinoline

1 INTRODUCTION Since the discovery of the pharmacological effects of 1,4-dihydropridines(1,4-DHPs) as calcium channel blocks[1], a great deal of work has been directed towards synthesis of the novel 1,4-DHPs acting as calcium antagonists[2, 3]. In fact, it is well-established that slightly modified structures on the DHP exhibit a calcium agents effect[4, 5] ; however, two fused rings have been less well-studied. By refluxing equivalent amounts of dimedone, aromatic aldehyde Meldrum抯 …