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The title compound 4-oxo-1,2,4-triazino[4,5-a]benzimidazole(C9H6N4O,Mr = 186.18) has been synthesized and structurally characterized by IR,NMR and single-crystal X-ray diffraction. The crystal belongs to monoclinic,space group P21/c,with a = 9.1530(18) ,b = 7.2260(14),c = 12.604(3) ,β = 106.92(3) ,V = 797.5(3) 3,Z = 4,Dc = 1.551 g/cm3,λ(MoKa) = 0.71073,F(000) = 384,μ(MoKa) = 0.109 mm-1,the final R = 0.0632 and wR = 0.1095. A total of 1444 unique reflections were collected,of which 767 with I > 2σ(I) were observed. The structure of the title compound is planar. In packing,the molecules are intersected to each other to form chains along three dimensions,together by intermolecular N-H…O and C-H…N hydrogen bonds. The whole structure is further stabilized by π…π interaction between two adjacent tricyclic ring systems,with the centroid-to-centroid distance of 3.369(4) . 相似文献
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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 总被引:1,自引:0,他引:1
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。 相似文献
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在微波辐射作用下三环己基氢氧化锡和喹啉甲酸按物质的量比1∶1反应,合成了标题化合物晶体。经X-射线衍射方法测定了其晶体结构,属三斜晶系,空间群为P1。晶体中每一个结构基元包含了2个锡原子为六配位的畸变八面体构型单锡核配合物分子、1个锡原子为五配位的畸变三角双锥构型双锡核配合物分子和2个水分子。对其结构进行量子化学从头计算,探讨了配合物的稳定性、分子轨道能量以及部分前沿分子轨道的组成特征。研究了配合物的热稳定性、电化学性能和荧光性质。 相似文献
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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) (A),β = 93.650(1)°, V= 2650.29(14) (A)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 80.11°, respectively.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. 相似文献
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REN Xue-Ling WU Chao GAO Ying ZOU Xiao-Mao YANG Hua-Zheng② 《结构化学》2004,23(3):267-269
1 INTRODUCTION The pyrazolo[1,5-a]pyrimidines are the active compositions in many pesticides and medicines. A new class of KDR (tyrosine kinase VEGFR-2) ki- nase inhibitors is discovered and found to have affi- nity for the human CRF-1 (Corticotrophin re… 相似文献
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The title compound exo-4-(3,4-dichlorophenyl)-8-ethyl-3,3a,4,5,8,12d-hexahydro-2H-furo[3,2-c]indolo[3,2-f]quinoline (C25H22Cl2N2O, Mr = 437.35) was synthesized and crystallized. The crystal belongs to tetragonal, space group I4(1)/a with a = 17.4903(3), b = 17.4903(3), c = 28.3403(5) , Z = 16, V = 8669.6(3) 3, Dc = 1.340 g·cm-3, μ(MoKɑ) = 0.319 mm-1, F(000) = 3648, R = 0.0429 and wR = 0.711 for 2714 observed reflections I > 2σ(I). X-ray analysis reveals that atoms C(1), C(2), C(3), C(4), C(5) and N(1) on the new pyridine ring are slightly distorted, forming a distorted boat conformation. 相似文献
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The title compound, C16H14N4S, has been synthesized by the reaction of pentane-2,4-dione with 5-amino-3-benzylthio-4-cyano-l-H-pyrazole in ethanol, and its crystal structure was determined by X-ray diffraction method. The crystal is of monoclinic, space group P21/n with a=8.699(3), b=23.139(9), c=7.536(3) A, β= 92.400(8)°, V= 1515.5(10) A3, Z=4,Mr=294037, Dc= 1.290 g/cm3, λ=0.71073 A,μ(MoKo)=0.212 mm-1 and F(000)=616. The structure was refined to R=0.0533 and wR=0.1141 for 2672 unique reflections with Rint= 0.06.distance of 3.875 A and the angle of 164.8°. 相似文献
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Guang-Fan Han Rui-Hua Wang Wen-Tao Zhang Yu-Yuan Zhao Zheng Xing Wei Dai 《合成通讯》2013,43(14):2492-2505
Novel 9-amino-3-substituted-1,2,3,4-acridin-1-one derivatives and 9,14-diamino-7-substituted-7,8-dihydroquinolino[2,3-a]acridine derivatives were synthesized by the condensation reaction of 5-substituted-1,3-cyclohexanedione with 2-aminobenzonitrile and substituted 2-aminobenzonitrile using p-toluenesulfonic acid, K2CO3, and Cu2Cl2 as catalysts. The structures of all compounds were characterized by elemental analysis, infrared, mass spectrometry, and 1H and 13C NMR spectra. The crystal and molecular structures of 6, 14-diamino-3,4,11,12-tetramethoxy-7-phenyl-7,8-dihydroquinolino[2,3-a]acridine 5a have been determined by single-crystal x-ray diffraction analysis. The crystal of compound 5a belongs to triclinic with space group P-1, a = 1.06168(15) nm, b = 1.16951(17) nm, c = 1.6020(2) nm, α = 71.380(3)°, β = 77.686(3)°, γ = 66.743(3)°, Z = 2, V = 1.7231(4) nm3, R 1 = 0.1060, and wR 2 = 0.2192. 相似文献
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The crystal structure of ethyl 2-methylthio-7-phenylpyrazolo[l,5-a]pyrimidine-3-
carboxylate (C16H15N3O2S, Mr = 313.37) has been determined by single-crystal X-ray diffraction
analysis. The crystal belongs to monoclinic, space group P21/n with a = 19.361(7), b = 7.595(3), c =
20.910(8) (A), β = 94.925(6)°, V= 3064(2) (A)3, Z = 8, Dc= 1.359 g/cm3,μ = 0.222 mm-1, F(000) =
1312, R = 0.0546 and wR = 0.1082 for 5374 unique reflections with 3419 observed ones (I > 2σ(I)).
The results show that all ring atoms in the pyrazolopyrimidine moiety are coplanar with strong
tensile force. The structure analysis indicates that the single crystal contains strong nonclassical
hydrogen bonds. 相似文献
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2-(取代哌嗪-1-甲基)-3-喹啉甲酸乙酯及其衍生物的合成、 表征及晶体结构 总被引:1,自引:0,他引:1
以邻硝基苯甲醛为起始原料, 经还原、Friedländer 缩合反应合成2-甲基-3-喹啉甲酸乙酯(2), 2经N-溴代丁二酰亚胺(NBS)溴代得到化合物3, 3再与N-取代哌嗪5a~5p 发生SN2亲核取代反应, 合成一系列2-(取代哌嗪-1-甲基)-3-喹啉甲酸乙酯及其衍生物6a~6p. 它们的结构通过元素分析, IR, 1H NMR, 13C NMR和MS进行了鉴定和表征, 并用X射线衍射法测定了化合物6n的晶体结构. 相似文献
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The title compound (C25H24N4O3) has been prepared by the cyclocondensation of 5-amino-3-methyl-l-phenypyrazol, m-nitrobenaldehyde and dimedone in glycol under microwave irradiation without catalyst. The crystal structure was determined by single-crystal X-ray diffraction to be orthorhombic, space group Pbca with a=16.3331(10), b=13.8329(9), c=19.4163(12) A, V= 4386.8(5)A3, Z=8, Dc=1.298g/cm^3,μ=0.087 mm^-1, F(000)=1808, Mr=428.48, the final R=0.0519 and wR=0.1019. X-ray analysis revealed that the pyridine ring is of boat conformation and the six-membered ring fused with it adopts twist boat conformation. 相似文献
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HE Feng-Qi WANG Bao-Lei LI Zheng-Ming ② SONG Hai-Bin 《结构化学》2006,25(5):543-546
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… 相似文献
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The title compound 4-(2-bromophenyl)-3,4,7,8-tetrahydro-7,7-dimethyl-1-p-tolylquinoline-2,5(1H,6H)-dione 1 (C24H24BrNO2, Mr = 438.35) was synthesized and characterized by IR, 1H NMR and elemental analysis. The crystal belongs to monoclinic, space group C2/c with a = 27.565(14), b = 10.079(5), c = 15.917(8) A,β = 111.059(9)°, Z = 8, V = 4127(4)A3, Dc = 1.411 g·cm^-3,μ(MoKa) = 2.011 mm^-1, F(000) = 1808, the final R = 0.0417 and wR = 0.1032 for 2393 observed reflections (I 〉 2σ(I)). X-ray analysis reveals that the pyridine ring adopts a distorted boat conformation, while another six-membered ring takes a half-chair conformation. In addition, there are non-classical hydrogen bonds of C-H…O and C-H…Br in the structure. The short distance (3.481A) between the adjacent 2-bromophenyl rings indicates the existence of π-π interaction. 相似文献
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1INTRODUCTIONIntheearlyseventiesthreegroupsofinvesti-gators[1~3]establishedthatlow-valenttitaniumcanabstractoxygenfromketonesoraldehydes,leadingtotheformationofolefins.Avarietyofotherfunc-tionalgroupscanalsobereduced[4~7].However,thereactionof2-nitroben… 相似文献
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A complex [Cd2(tbb)Cl4]·4DMF·3H2O, where tbb is 1,2,3,4-tetra(1H-benzo[d]imidazol-2-yl)butane, was synthesized and characterized by X-ray single-crystal structure analyses. For this complex: C44H49Cd2Cl4N12O7, Mr = 1224.55, monoclinic system, space group C2/c, a =29.563(3), b = 14.2580(17), c = 26.355(3) A, β = 97.036(2)°, V = 11025(2) A3, Z = 8, Dc = 1.475g/cm3, λ = 0.71073 A, μ(Mo Kα) = 1.021 mm–1, F(000) = 4936, S = 1.047, R = 0.0680 and wR =0.1832 for 11812 observed reflections with I 2σ(I). It is a neutral dinuclear complex. One1,2,3,4-tetra(1H-benzo[d]imidazol-2-yl)butane coordinates to two cadmium ions. Each cadmium ion is coordinated by two nitrogen atoms of tbb and two chloride ions. The complex emits blue luminescence in DMF solution as well as in solid powder state. 相似文献
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The title compound 8-(2,3-dimethoxyphenyl)-10,11,12,13-tetrahydro-9H-benzo[f]-cyclohepta[c]quinoline(C26H25NO2,Mr=383.47) was synthesized and characterized by IR,1H NMR,13C NMR and elemental analysis.The crystal belongs to triclinic,space group P1 with a= 8.1490(16),b=9.2550(19),c=14.373(3) ,α=86.96(3),β=89.66(3),γ=70.32(3)°,Z=2,V=1019.2(4) 3,Dc=1.250 g·cm-3,μ(MoKα)=0.078 mm-1,F(000)=408,the final R=0.0555 and wR=0.1240 for 2228 observed reflections(Ⅰ > 2σ(Ⅰ)).X-ray analysis reveals that the seven-numbered ring is slightly similar to a six-numbered ring,forming the chair-like conformation.The four rings(Ⅰ,Ⅱ,Ⅲ and Ⅳ) in the benzo[f]cyclohepta[c]quinoline moiety form a screw structure. 相似文献
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The title compound 2-oxo-3-phenyl-1-oxaspiro[4.5]dec-3-en-4-yl 4-chloro-benzoate 6 (C22H19ClO4, Mr = 382.82) has been synthesized by the condensation reaction of 4-hydroxy-3-phenyl-1-oxaspiro[4.5]dec-3-en-2-one 5 with 4-chlorobenzoyl chloride, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with a = 10.6749(11), b = 6.0573(7), c = 29.680(2) , β = 94.073(3)o, V = 1914.3(3) 3, Z = 4, Dc = 1.328 g/cm3, F(000) = 800, μ = 0.224 mm–1, S = 1.003, the final R = 0.0605 and wR = 0.1500 for 1828 observed reflections with I > 2σ(I) and 244 variable parameters. The crystal analysis shows that the molecular structure of the title compound has one planar furan ring, one chair conformation cyclohexane ring and two benzene rings. The furan and cyclohexane rings adopt whorl conformations. 相似文献