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苯基异氰酸酯与3,6-二甲基-1,6-二氢-S-四嗪反应生成标题化合物(C18H18N6O2,Mr=350.38)。经X-射线单晶结构分析表明此晶体属于单斜晶系,P21/c空间群,a=9.348(2),b=6.860(6),c=27.929(7) A,β=94.57(2)°,V=1785.3A3,Z=4,μ=0.090mm-1,Dc=1.304g/cm3,F(000)=736。结果表明该化合物的2个酰胺基接在S-四嗪环的1,4位,而四嗪环本身呈船式构象,不具有同芳香性,分子间存在氢键相互作用。 相似文献
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间甲苯基异氰酸酯与 3 ,6 二甲基 1,6 二氢 s 四嗪反应生成标题化合物 (C2 0 H2 2 N6O2 ,Mr=3 78 44 ) .经X射线单晶结构分析表明 ,此晶体属正交晶系 ,P2 12 12 1空间群 ,晶胞参数分别为 :a =1 160 2 ( 2 )nm ,b =1 5 92 1( 3 )nm ,c=1 3 918( 3 )nm ,V =1 9874( 10 )nm3 ,Z =4,Dc=1 2 65g/cm3 ,μ(MoKα) =0 0 86mm-1,F( 0 0 0 ) =80 0 ,R和wR分别是 0 0 619和 0 14 95 .结果表明该化合物的两个酰胺基接在s 四嗪环的 1,4 位 ,而四嗪环呈船式构象 ,不具有同芳香性 ,分子中存在氢键 . 相似文献
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N,N’-双间甲苯基-3,6-二甲基-1,4-二氢-s-四嗪-1,4-二甲酰胺的合成和晶体结构 总被引:4,自引:0,他引:4
间甲苯基异氰酸酯与3,6-二甲基-1,6-二氢-s-四嗪反应生成标题化合物 (C20H22N6O2,Mt=378.44).经X射线单晶结构分析表明,此晶体属正交晶系, P212121空间群,晶胞参数分别为:α=1.1602(2)nm,b=1.5921(3)nm,c=1. 3918(3)nm,V=1.9874(10)nm^3,Z=4,Dc=1.265g/cm^3,μ(MoKα)=0. 086mm^-1,F(000)=800,R和ωB分别是0.0619和0.1495.结果表明该化合物的两个 酰胺基接在s-四嗪环的1,4-位,而四嗪环呈船式构象,不具有同芳香性,分子中 存在氢键. 相似文献
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氯甲酸乙酯和3,6-二苯基-1,2-二氢-1,2,4,5-四嗪反应生成的是标题化合物3,6-二苯基-1,2-二氢-1,2,4,5-四嗪-1,2-二甲酸乙酯,而不是预期的3,6-二苯基-1,4-二氢-1,2,4,5-四嗪-1,4-二甲酸乙酯,其结构通过X射线单晶结构分析得以证实.此晶体属三斜晶系,P-1空间群,晶胞参数分别为:a=0.8915(2)nm,b=1.0444(2)nm,c=1.1509(3)nm,α=103.268(3)°,β=102.844(3)°,y=100.765(3)°,Z=2,R1=0.0593和wR2=0.1691.结果表明该化合物中心六元环的2,3-二氮杂丁二烯基团不共平面,没有很好地共轭.且该化合物中心六元环呈扭式构象,N(1)和N(2)原子分别偏离环平面-0.03611(41)和0.02944(40)nm. 相似文献
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标题化合物2,2,7,7-四甲基-5,6-二氧代-9-(2-氯苯基)-10-(4-甲基苯基)-9,10-二氢-2H-吖啶(C30H32ClNO2,Mr=474.02)是由邻氯苯甲醛和5,5-二甲基-1,3-环己二酮和对甲基苯胺以乙二醇作溶剂在微波辐射下而得到的。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=12.048(3),b=11.044(2),c=19.989(5)?b=101.42(2),Z=4,V=2607(1)3,Dc=1.208g/cm3,m(MoKa)=0.173mm-1,F(000)=1008,R=0.0450,wR=0.0869。X-射线衍射分析表明:原子C(8),C(13),C(14),C(15),C(20)和N形成1个六员环,采用船式构象,六员环C(8)~C(13)和C(15)~C(20)采用半椅式构象。 相似文献
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以1,2-二氯四甲基二硅烷与四甲基环戊二烯基锂反应, 生成1,2-二(四甲基环戊二烯基)四甲基二硅烷 (1)。1经正丁基锂处理后与TiCl4.2THG作用合成了标题化合物[Me2Si]2[η^5-C5Me4]2TiCl2 (2), 通过元素分析、UV、MS和^1H NMR谱表征了分子结构, 并对其单晶进行了X射线衍射分析。该晶体属于单斜晶系, 空间群C2/c, 晶胞参数: a=1.5060(3), b=0.9591(2),c=1.7490(3)nm; β=107.91(2)°, V=2.404(2)nm^3, Z=4, Dc=1.314g/cm^3,μ=6.80cm^-^1, F(000)=1008, R=0.047。 相似文献
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鱼藤酮与氧硫叶立德反应得到关键中间体(5,6-二甲氧基-1,1a,2,7b-四氢环丙并[c]苯并吡喃-7b-基)[(R)-4-羟基-2-(丙烯-2-基)-2,3-二氢苯并呋喃-5-基]甲酮(2),2再通过醚化、肟化、贝克曼重排得到5,6-二甲氧基-N-[(R)-4-甲氧基-2-(丙烯-2-基)-2,3-二氢苯并呋喃-5-基]-1,1a,2,7b-四氢环丙并[c]苯并吡喃-7b-基甲酰胺(5),化合物的结构经1H NMR,MS和元素分析确认,采用单晶X射线衍射法确定化合物5的晶体结构.化合物5属于三斜晶系,P1空间群,晶胞参数:a=0.95772(5)nm,b=1.06591(6)nm,c=1.30112(7)nm,α=111.8460(10)°,β=109.8870(10)°,γ=93.0870°,V=1.13429(11)nm3,Z=2,Dc=1.281 g/cm3,μ(Mo Kα)=0.092 mm-1,F(000)=464. 相似文献
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1,'-(四甲基二硅)桥联双(四甲基环戊二烯基)二氯化钛的合成和结构 总被引:1,自引:0,他引:1
以1,2-二氯四甲基二硅烷与四甲基环戊二烯基锂反应, 生成1,2-二(四甲基环戊二烯基)四甲基二硅烷 (1)。1经正丁基锂处理后与TiCl4.2THG作用合成了标题化合物[Me2Si]2[η^5-C5Me4]2TiCl2 (2), 通过元素分析、UV、MS和^1H NMR谱表征了分子结构, 并对其单晶进行了X射线衍射分析。该晶体属于单斜晶系, 空间群C2/c, 晶胞参数: a=1.5060(3), b=0.9591(2),c=1.7490(3)nm; β=107.91(2)°, V=2.404(2)nm^3, Z=4, Dc=1.314g/cm^3,μ=6.80cm^-^1, F(000)=1008, R=0.047。 相似文献
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2-叔丁基-4-甲基苯酚、甲醛和乙二胺在甲醇中回流反应2 h,高产率地合成了1,2-二[3-(6-甲基-8-叔丁基-3,4-二氢-1,3-苯并噁嗪)基]乙烷(1);1与2-萘酚在甲苯中回流反应3 d制得新型双氮桥联四酚化合物(2),其结构经1H NMR,IR,MS和元素分析表征。X-射线单晶衍射测定结果表明,1属单斜晶系,空间群C2/c,晶胞参数a=16.145 5(17),b=9.120 6(7),c=17.822 8(18),β=110.831(2)°。 相似文献
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1INTRODUCTIONIthasbeenarousedmoreandmoreinterestsinces-tetrazinewasfirstsynthesizedbyHautgschin1900[1].Thesynthesisofdihydroderivativeof3,6-dimethyl-s-tetrazinewasreportedindetailbySkorianetz[2].UsingX-ray,Jennison[3]foundthat1,6-dihydro-s-tetrazinehashom… 相似文献
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WU Rui-Fenga b ZHANG Tong-Laia② QIAO Xiao-Jinga ZHANG Jian-Guoa YANG Lia YU Weia a 《结构化学》2006,25(7):849-853
1 INTRODUCTION Napthalene-1,4-dicarboxylate acid (1,4-NDC) has rigidity and stability because of the aryl ring and flexibility due to the carboxyl group, so it can be designed to assemble many novel microporous me- tal-organic coordinate polymer materials (MOCP) with transition metal[1~5]. In order to design and syn- thesize MOCP with specific framework structure for potential applications as functional materials, the ligand was decorated by bringing more substitutes to the aryl ring[… 相似文献
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XU Liang-zhong ZHOU Kai HU Zhi-qiang BI Wen-zhao College of Chemistry Molecular Engineering Qingdao University of Science Technology Qingdao P. R. China 《高等学校化学研究》2006,22(6):765-767
IntroductionAs an important type of fungicide, compoundscontaining 1,2,4-triazole groups have attracted muchattention because they exhibit a certain fungicidal acti-vity againstPuccinia reconditeand also play a role inroot-growth regulation[1—3]. However… 相似文献
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TANG Kuan-Zhen TANG Yu 《结构化学》2008,27(4):451-454
The title compound, 1,4-dimethyl-2,5-di { [2′-(3-pyridylmethylaminoformyl)phenoxyl]- methyl}benzene perchlorate (C36H36Cl2N4O12, Mr = 787.59), has been synthesized and structurally determined by single-crystal X-ray diffraction. The crystal crystallizes in the orthorhombic system, space group Pbca with a = 14.366(4), b = 15.159(4), c = 16.443(5)A, V = 3580.9(17)/A3 Z = 4, De = 1.461 g/cm^3, /t = 0.253 mm^-1, F(000) = 1640, R = 0.0618 and wR = 0.1525 for 1615 observed reflections (I 〉 2σ(I)). In the structure of the title compound, a two-dimensional supramolecular layer is formed via intermolecular hydrogen bonding interactions. 相似文献
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The title compound N,N′-4-aminomethyl-pyromellitic diimide (4-pmpmd) crystallizes in monoclinic, space group P21/c with a = 4.785(1), b = 6.200(1), c = 29.907(2) (A), β =93.583(11)°, V= 885.5(2) (A)3, Dc = 1.494 g/cm3, Z = 2, C22H14N4O4, Mr = 398.37,μ(MoKα) = 0.106mm-1 and F(000) = 412, and its structure was refined to R = 0.0469 and wR = 0.1017 for 1194observed reflections (Fo > 4σ(Fo)). The X-ray diffraction shows the existence of the staggered multi-dimensional supramolecular network based on the Z-mode conformation of the title compound. 相似文献
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The title compound, ethyl 5-amino-1-[(5'-methyl-1'-t-butyl-4'-pyrazolyl)carbonyl] -3-methylthio-1H-pyrazole-4-carboxylate 5, has been synthesized by the treatment of 4 with ethyl 2-cyano-3,3-dimethylthioacrylate, and its crystal structure was determined by X-ray diffraction method. The crystal belongs to monoclinic, space group P21/c with a = 12.194(4), b = 12.909(4), c = 11.607(4) (A), β= 90.183(5)°, V = 1827.2(10) (A)3, Mr = 365.45, Z = 4, Dc = 1.328 g/cm3, μ = 0.203 mm-1, F(000) = 776, R = 0.0586 and wR = 0.1558. Preliminary bioassays indicated that the title compound shows fungicidal and plant growth regulation activities. 相似文献
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The title compound, 1,4-dimethyl-2,5-di{[2’-(3-pyridylmethylaminoformyl)phenoxyl]- methyl}benzene perchlorate (C36H36Cl2N4O12, Mr = 787.59), has been synthesized and structurally determined by single-crystal X-ray diffraction. The crystal crystallizes in the orthorhombic system, space group Pbca with a = 14.366(4), b = 15.159(4), c = 16.443(5), V = 3580.9(17)3, Z = 4, Dc = 1.461 g/cm3, μ = 0.253 mm-1, F(000) = 1640, R = 0.0618 and wR = 0.1525 for 1615 observed reflections (I > 2σ(I)). In the structure of the title compound, a two-dimensional supramolecular layer is formed via intermolecular hydrogen bonding interactions. 相似文献
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双核有机锡配合物CH_2(SnPhBr_2)_2·2DMSO的合成及晶体结构 总被引:1,自引:0,他引:1
通过双 (苯基二溴化锡基 )甲烷CH2 (SnPhBr2 ) 2 与DMSO的配位反应或者双 (苯基二溴化锡基 )甲烷的双 (三唑 )甲烷配合物CH2 (SnPhBr2 ) 2 ·CH2 Tz2 与DMSO的配体取代反应 ,可以制得标题化合物。用X 射线衍射测定了该化合物的晶体结构。结果表明 ,该晶体属于单斜晶系 ,C2 /c空间群。分子式为C1 3H1 2 Br4Sn2 ·2 (C2 H6SO) ,Mr=881 .52 ,a =1 0 .0 4 0 (2 ) ,b =1 5.345(3) ,c =1 7.992 (4) ,β =1 0 5.99(3)°,V =2 665(1 ) 3,Z =4,Dc=2 .1 92Mg·m- 3,μ =7.9674mm- 1 ,1 31 4个可观测衍射点 (I≥ 3σ(I) ) ,最终结构偏离因子R =0 .0 4 2 ,Rw =0 .0 4 6。分子中 2个锡原子均为六配位的变形八面体构型 ,通过DMSO中的氧原子桥联 2个锡原子。 相似文献
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LI Fanga PAN Fu-Youa② YANG Jian-Guob GE Chang-Huaa a 《结构化学》2006,25(5):626-630
1 INTRODUCTION Recently, compounds containing pyrazole, imida- zole, triazole (including benzotriazole), pyridine, tetrazole and indole have attracted much interest because of their fungicidal activity, plant-growth regulating activity and antibacterial activity[1~3]. Schiff bases also constitute a good type of biolo- gically active substructures[4~7]. Studies of pyri- dine Schiff base-type fungicides have been repor- ted[8]. However, some structures of pyridine com- pounds containing h… 相似文献