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1.
A novel 4-heterocyclic acylpyrazolone-based Schiff base compound 5-methyl- 2-phenyl-4-[(2-p-bromophenylamino)-furylmethylene]-3(2H)-one (C21H16N3O2Br) has been synthesized by the reaction of 1-phenyl-3-methyl-4-(α-furoyl)-pyrazolone-5 (HPMαFP) and p-bromoaniline. Elemental analysis, IR spectra and X-ray single-crystal diffraction were carded out to determine the composition and crystal structure of the compound. Crystal data: triclinic system, space group P1^-, a = 9.0936(3), b = 9.8067(4), c = 11.6863(4) A, α = 102.512(10), β = 90.9630(10), γ = 114.327(10)°, Mr= 422.28, Z= 2, F(000) = 428.0, V= 920.46(11)A^3, Dc = 1.524 g/cm^3,μ = 2.254mm^-1, R = 0.0476 and wR = 0.1318 for 9389 independent reflections (Rint = 0.0122) and 3281 observed reflections (I 〉 2σ(I)). Structural analysis indicates that the compound exists in an amine-one form.  相似文献   

2.
3.
The title compound 2-(5-(4-chlorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)- pyridine(C20H16ClN3, Mr = 333.81) has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/n with a = 10.9925(12), b = 11.0378(12), c = 14.2751(18) , β = 98.074(11)°, V = 1714.9(3)3, Z = 4, Dc = 1.293 g/cm3, μ(MoKα) = 0.228 mm-1, F(000) = 696, the final R = 0.0521 and wR = 0.1349 for 3495 observed reflections with I 2σ(I). Intermolecular C–H...π interactions and π-π stacking interactions stabilize the crystal structure. The binding study by fluorescence spectroscope titration showed that the title compound can selectively recognize Fe3+ in THF solution with fluorescence quenching.  相似文献   

4.
The crystal structure of the new title compound 3-(4-chlorophenyl)-8-cyano-2-(di-iso-propylamino)-5-methyl-7-(methylthio)-pyrido[4,3-d]pyrimidine-4(3H)-one(C22H24ClN5OS,Mr = 441.97)has been determined by single-crystal X-ray diffraction. The crystal is of orthorhombic,space group Pna21 with a = 7.6721(5),b = 18.9370(11),c = 15.6260(9),V = 2270.2(2)3,Z = 4,Dc = 1.293 g/cm3,F(000)= 928,μ = 0.283 mm-1,MoKa radiation(λ = 0.71073 ),R = 0.0494 and wR = 0.1062 for 3278 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that all ring atoms in the py-ridopyrimidinone moiety are almost coplanar. Intramolecular C(20)-H(20)···N(4),C(19)-H(19A)···N(3),C(18)-H(18C)···N(3)and C(16)-H(16B)···O(5)hydrogen bonds together with weak C···π interactions are found in the structure.  相似文献   

5.
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.  相似文献   

6.
The title compound (C16H14BrNO) has been synthesized by the reaction of p-tolylamine, Meldrum’s acid and 4-bromo-benzaldehyde, and its structure was characterized by IR, 1H NMR and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P21/n with a = 7.6850(11), b = 8.3004(11), c = 21.301(3) , β = 95.110(2)°, V = 1353.4(3) 3, Mr = 316.19, Z = 4, Dc = 1.552 g/cm3, μ(MoKα) = 3.028 mm-1, F(000) = 640, the final R = 0.0345 and wR = 0.0768. X-ray analysis reveals that the atoms of C(1), C(2), C(3), C(4), C(5) and N(1) form a six-membered ring of boat conformation.  相似文献   

7.
8.
The title compound ethyl 2-(6-(1,3-dioxo-4,5,6,7-tetrahydro-lH-isoindol-2(3H)- yl)-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl) butanoate 3 was synthesized by the reaction of ethyl 2-(6-amino-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl) butanoate with 4,5,6,7- tetraydrophthalic anhydride, and its structure was determined by X-ray single-crystal diffraction. The crystal belongs to the monoclinic system, space group P2 1/n with a = 9.3469(2), b = 16.7715(5), c = 13.7153(4) A, β= 104.9680(10)°, μ = 0.107 mm^-1, Mr = 430.42, V= 2077.08(10) ,A3, Z= 4, Dc = 1.376 g/cm3, F(000) = 904, T= 296(2) K, R = 0.0508 and wR = 0.1478.  相似文献   

9.
1 INTRODUCTION The coumarins constitute an important class of bioactive natural products[1]. They have been found to possess diverse biological properties including antimicrobial, insecticidal, estrogenic, anticoagulant and antithrombotic activities. Som…  相似文献   

10.
IntroductionPyridazinone compounds show widespread biologi-cal activities[1—3], many of them have been developedand used as fungicides and acaricides[4,5]. Pyridaben isa novel pyridazinone derivative that shows acaricide andinsecticide properties and was…  相似文献   

11.
周中振陈琼  杨光富 《有机化学》2009,29(11):1774-1783
设计合成了33种新型的3a, 4-二氢-苯并吡喃[4,3-c]吡唑-3(2H)-酮类化合物,其结构经MS,1H NMR和元素分析的确证。并对化合物7k的单晶进行了结构测定。初步生物活性测试表明标题化合物具有一定的杀虫杀菌活性。  相似文献   

12.
利用L-脯氨酸催化的5-氯水杨醛(1)与6-甲基-4-羟基吡喃酮(2)的缩合反应及硫酸铜催化下与1,3-二甲基-5-氨基吡唑(3)的串联反应,合成得到了10-氯-1,3-二甲基-5-(2-氧代丙基)色烯并[4,3-d]吡唑并[3,4-b]吡啶-6(3H)-酮(4)和10-氯-5-二乙氧基甲基-1,3-二甲基色烯并[4,3-d]吡唑并[3,4-b]吡啶-6(3H)-酮(5).化合物5的结构通过单晶X射线衍射法确定:晶体属于三斜晶系,空间群P-1;相对分子质量Mr=803.68;晶胞参数a=1.03160(10)nm,b=1.42900(13)nm,c=1.44268(15)nm;V=1.9448(3)nm~3;Z=2;晶胞密度Dc=1.372g/cm~3;吸收系数μ=0.228mm-1;单胞中电子的数目F(000)=840.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=0.0681,w R=0.2051.在晶体结构中色烯环与吡啶环及吡唑环近似于共平面.  相似文献   

13.
The crystal structure of the new title compound 2-ethoxy-3-n-butyl- benzofuro[2,3d]pyrimidin-4(3H)-one (C16H18N2O3, Mr = 286.32) has been prepared and determined by singlecrystal X-ray diffraction. The crystal is of monoclinic, space group P21/c with a = 13.7167(14), b = 13.113(1), c = 8.378(1) A, β = 98.992(2)^o, V = 1488.4(3) A^3, Z = 4, Dc = 1.278, F(000) = 608, μ = 0.089 mm^-1, MoKa radiation (2 = 0.71073), R = 0.0498, wR = 0.1238 for 2336 observed reflections with I 〉 2σ(I). X-ray diffraction analysis reveals that all ring atoms in the benzo[4, 5]furo [2,3-d] pyrimi- dinone moieties are almost coplanar.  相似文献   

14.
Yan Li  Pei Chen  Zhongwei An  Juan Li 《Liquid crystals》2013,40(12):1549-1557
A new series of fused polyheterocyclic aromatic compounds, 7-alkoxybezopyrano[2,3-c]pyrazol-3-one (C- n BPP), were synthesised and characterised by infrared, 1H-nuclear magnetic resonance (NMR), 13C-NMR and two-dimensional 1H-13C cosy spectra. Their phase transition behaviour was investigated by differential scanning calorimetry and polarising optical microscopy. All of these compounds showed enantiotropic mesophases with temperature domains of 12–60°C and 22–69°C on heating and cooling processes for a carbon number of the alkoxy chain from 2 to 10. The effect of the length of the alkoxy chain on the mesomorphic properties was discussed. Comparison of C- n BPP and several kinds of coumarin derivatives indicated that the intermolecular hydrogen bonding acted as the driving force of the mesophase formation.  相似文献   

15.
3-苯基喹唑啉-4(3H)-酮的合成及晶体结构   总被引:1,自引:0,他引:1  
标题化合物C14H10ON2是由邻硝基苯甲酰苯胺与原甲酸三乙酯在低价钛试剂作用下反应而得。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P21/c, a = 12.080(2), b = 7.793(1), c = 11.599(1) ? b = 97.56(1), Mr = 222.24, V = 1082.4(2) ?, Dc = 1.364 g/cm3, Z = 4, m(MoKa) = 0.88 mm-1, F(000) = 464, R = 0.0385, wR = 0.0851。X-衍射分析表明: 平面I (C(1)~C(6))与平面II (C(9)~C(14))之间的夹角为124.38; 平面I与平面III (ON(1)?N(2)C(7)C(8)C(9)C(14))之间的两面角为125.47; 平面II与平面III之间的两面角为2.76。  相似文献   

16.
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.  相似文献   

17.
A mild, efficient, and environmentally benign one-pot synthesis of functionalized chromeno[4,3-b]pyrrol-4(1H)-ones by a three-component domino reaction of 4-aminocoumarins, arylglyoxal monohydrates, and 1,3-dicarbonyl compounds in refluxing ethanol without the use of catalyst is reported. The present protocol features operational simplicity, short reaction time, good yields, and the absence of aqueous workup procedure and chromatographic separation.  相似文献   

18.
An efficient synthesis of a series of pyridazino[4,3-c:5,6-c′]diquinolines was achieved via the autoxidation of 4-hydrazinylquinolin-2(1H)-ones. IR, NMR (1H and 13C), mass spectral data, and elemental analysis were used to fit and elucidate the structures of the newly synthesized compounds. X-ray structure analysis and theoretical calculations unequivocally proved the formation of the structure. The possible mechanism for the reaction is also discussed.  相似文献   

19.
Two compounds,3-oxo-N-o-tolylbenzo[d]isothiazole-2(3H)-carboxamide (1) and N-(2-methoxyphenyl)-3-oxobenzo[d]isothiazole-2(3H)-carboxamide (2),were synthesized from the initial compound benzo[d]isothiazol-3(2H)-one (BIT) and characterized by 1 H NMR,IR and elemental analysis,respectively.The single crystals of compounds 1 and 2 were obtained and determined by X-ray diffraction analysis.The preliminary results of biological activity experiment show that some of the title compounds exhibited a favorable antimicrobial activity.  相似文献   

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