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Crystal Structure of a Lithium Complex with 2,2'-(Biphenyl-2,2'-diylbis(oxy))diacetic Acid 锂与2,2'-(联苯-2,2'-二基双(氧))二乙酸配合物的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X227
Yan-ling Guo, Xiaoyan Zhou, W. Dou, Weisheng Liu, Da‐qi Wang
The crystal structure of [Li(HL)] (H2L = 2,2′-(biphenyl-2,2′-diylbis(oxy))diacetic acid) was studied by X-ray diffraction methods. This complex crystallized in the monoclinic space group P21/c, with a = 13.970(11), b = 7.098(6), c = 16.097(12)A, β = 103.910(9)°, Z = 4, V = 1549(2)A3, and R = 0.0768. The crystal structure shows that the complex units are linked by classical intermolecular hydrogen bonds between an uncoordinated carboxyl of one complex molecule and an oxygen atom from a coordinated carboxyl of the adjacent complex molecule to form a single-helical chain. Two infinite homochiral helices self-assemble into a dimer through a non-classical C-H…π hydrogen bonding interaction.
用x射线衍射法研究了[Li(HL)] (H2L = 2,2′-(联苯-2,2′-二基双(氧))二乙酸)的晶体结构。该配合物在单斜空间群P21/c中结晶,a = 13.970(11), b = 7.098(6), c = 16.097(12) a, β = 103.910(9)°,Z = 4, V = 1549(2)A3, R = 0.0768。晶体结构表明,配合物单元由一个配合物分子的非配位羧基与相邻配合物分子的配位羧基氧原子之间的经典分子间氢键连接而成单螺旋链。两个无限的同手性螺旋通过非经典的C-H…π氢键相互作用自组装成二聚体。
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引用次数: 0
Crystal Structure of Metformin·ethyl N-(3-tossulfonyl)carbamate 二甲双胍·乙基N-(3-磺酰基)氨基甲酸酯的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X289
Liang Huang, Pinxian Xi, Min Xu, Tonghuan Liu, Z. Zeng
The title compound, C14H24N6O4S, was prepared by the reaction of ethyl N-(3-tossulfonyl)carbamate with metformin. It was crystallized in the triclinic system, space group P1 with a = 6.894(3)A, b = 8.323(4)A, c = 17.184(8)A, α = 84.119(7)°, β = 84.028(6)°, γ = 75.479(6)°, V = 946.4(7)A3, Z = 2, R = 0.0426. The molecules are linked by two kinds of hydrogen-bonds, N-H…N and N-H…O, generating an extended two-dimensional supramolecular network structure in the ab plane.
以甲双胍为原料,N-(3-磺酰基)氨基甲酸乙酯为原料,合成了标题化合物C14H24N6O4S。在三斜晶系P1中,空间群a = 6.894(3) a, b = 8.323(4) a, c = 17.184(8) a, α = 84.119(7)°,β = 84.028(6)°,γ = 75.479(6)°,V = 946.4(7)A3, Z = 2, R = 0.0426。分子由两种氢键N- h…N和N- h…O连接,在ab平面上形成扩展的二维超分子网络结构。
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引用次数: 3
Synthesis and Structural Characterization of Bis[2-dimethylamino-α-trimethylsilylbenzyl]Mn(II) 双[2-二甲氨基-α-三甲基硅基苄基]Mn(II)的合成及结构表征
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X67
Hongbo Tong, Dian-sheng Liu
Mn[2-NMe2-α-SiMeC6H4]2 (I) is triclinic, P1. The unit-cell dimensions at 203 K are a=9.318(2)A, b=10.781(3)A, c=13.453(3)A, α=88.87(3)°, β=88.34(3)°, γ=76.91(2)°, V=1315.8(6)A3, Dx =1.181 g/cm3, and Z = 2. The final R value is 0.072 for 3442 measured reflections with I > 2σ(I). The structure is synthesized by the reaction of MnCl2 with 2-dimethylamino-R-trimethylsilylbenzyl-Li. The central Mn(II) metal has four coordination sites by forming a distorted tetrahedron.
Mn[2- nme2 -α-SiMeC6H4]2 (I)是三斜的,P1。203 K时的晶胞尺寸为a=9.318(2) a, b=10.781(3) a, c=13.453(3) a, α=88.87(3)°,β=88.34(3)°,γ=76.91(2)°,V=1315.8(6)A3, Dx =1.181 g/cm3, Z = 2。对于I > 2σ(I)的3442个实测反射,最终R值为0.072。该结构由MnCl2与2-二甲氨基- r -三甲基硅基苄基li反应合成。中心金属Mn(II)通过形成一个扭曲的四面体具有四个配位位点。
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引用次数: 0
Synthesis and Crystal Structure of Mononuclear Iron(III) Complex of 6-Hydroxy-2-(5-bromo-2-hydroxyphenyl)-5-(5-bromosalicylideneamino)-benzoxazole 6-羟基-2-(5-溴-2-羟基苯基)-5-(5-溴水杨酸氨基)-苯并恶唑单核铁(III)配合物的合成与晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X47
Masahiro Muto, Masayuki Koikawa, T. Tokii
The mononuclear complex [Fe(HL-Br)Cl(py)2]·C2H5OC2H5, [H3L-Br = 6-hydroxy-2-(5-bromo-2-hydroxyphenyl)-5-(5-bromosalicylideneamino)benzoxazole] was synthesized and characterized by single-crystal X-ray analysis. The compound crystallizes in the triclinic system, spaces group P1 and Z = 2 with cell parameters a = 9.0436(9)A, b = 14.284(4)A, c = 15.320(3)A, α = 64.002(14)°, β = 81.430(11)°, γ = 80.642(15)°, V = 1748.4(6)A3. The ligand (HL-Br)2- acts as a tridentate form, and the iron(III) has octahedral geometry. The crystal packing is stabilized by two types of inter molecular π-π stacking interactions.
合成了单核配合物[Fe(HL-Br)Cl(py)2]·C2H5OC2H5, [H3L-Br = 6-羟基-2-(5-溴-2-羟基苯基)-5-(5-溴水杨基氨基)苯并恶唑],并用单晶x射线分析对其进行了表征。该化合物在三斜晶系中结晶,空间群P1和Z = 2,晶胞参数a = 9.0436(9) a, b = 14.284(4) a, c = 15.320(3) a, α = 64.002(14)°,β = 81.430(11)°,γ = 80.642(15)°,V = 1748.4(6)A3。配体(HL-Br)2-为三齿体,铁(III)为八面体。两种类型的分子间π-π堆叠相互作用稳定了晶体堆积。
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引用次数: 1
Synthesis and Crystal Structure of a Three-dimensional Copper(I) Complex with Ethylenethiourea and 4,4'-Bipyridine 乙烯-乙硫脲- 4,4′-联吡啶三维铜(I)配合物的合成与晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X191
H. Phetmung, Anon Samsao
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引用次数: 0
Crystal Structure of Ethyl (2Z)-2-(4-acetyloxybenzylidene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 乙基(2Z)-2-(4-乙酰氧基苄基)-7-甲基-3-氧-5-苯基-2,3-二氢- 5h -[1,3]噻唑[3,2-a]嘧啶-6-羧酸盐的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X217
B. B. Baldaniya, M. Jotani
In the molecular structure, the central pyrimidine ring is significantly puckered, assuming an intermediate conformation between a screw boat and boat form. In the solid state, the short intramolecular C-H…S, intermolecular C-H…O and π-π stacking interactions contribute to the crystal packing.
在分子结构中,中心嘧啶环明显起皱,呈螺旋船形和船形之间的中间构象。在固态中,短分子内C-H…S、分子间C-H…O和π-π堆叠相互作用有助于晶体的堆积。
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引用次数: 9
Crystal Structure of cis-Bis(5-chloro-2-(phenylazo)pyridine)-dichlororuthenium(II) 顺式双(5-氯-2-(苯偶氮)吡啶)二氯钌(II)的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X57
K. Hansongnern, Luksamee Sahavisit, C. Pakawatchai
The complex [Ru(Clazpy)2Cl2] (Clazpy = 5-chloro-2-(phenylazo)pyridine) was synthesized and characterized by X-ray diffraction analysis. The geometry around ruthenium(II) was distorted octahedral with coordinating from two chloro ligands and four N-donor atoms of two Clazpy units. The chloros are cis while the N(pyridine) atoms are trans. The Ru-N(pyridine) distance (2.037(2)A) is slightly short compared to those in other ruthenium(II) complexes with azoimine ligands.
合成了配合物[Ru(Clazpy)2Cl2] (Clazpy = 5-氯-2-(苯偶氮)吡啶),并用x射线衍射分析对其进行了表征。钌(II)周围的几何结构是由两个氯配体和两个Clazpy单元的四个n给体原子配位的扭曲八面体。氯是顺式的,而N(吡啶)原子是反式的。钌与n(吡啶)的距离(2.037(2)A)略短于其他偶氮亚胺钌配合物。
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引用次数: 3
Heterocyclic Derivatives of Curcumin: Crystal Structure of 3,5-Bis[β-(4-acetoxy-3-methoxyphenyl)ethyl]pyrazole Benzene Solvate 姜黄素的杂环衍生物:3,5-二[β-(4-乙酰氧基-3-甲氧基苯基)乙基]吡唑苯溶剂的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X1
M. C. Lozada, R. Enríquez, B. Ortíz, M. Soriano-garcia
C25H28N2O6·0.50(C6H6) is monoclinic, C2/c. The unit-cell dimensions at 293 K are a = 13.968(2), b = 25.185(3), c = 15.050(2)A, β = 102.272(2)°, V = 5173.4(12)A3, Dx = 1.262 g/cm3, and Z = 8. The R value is R = 0.0766 for 1463 reflections. There is an intermolecular hydrogen bond with an N1…N1 distance of 2.851(7)A. The pyrazole ring adopts a distorted envelope conformation. The molecules in the crystal are packed at the normal van der Waals distances.
C25H28N2O6·0.50(C6H6)为单斜晶,C2/c。293 K时的单位胞尺寸为a = 13.968(2), b = 25.185(3), c = 15.050(2) a, β = 102.272(2)°,V = 5173.4(12)A3, Dx = 1.262 g/cm3, Z = 8。1463次反射的R值为R = 0.0766。分子间存在一个N1…N1距离为2.851(7)A的氢键。吡唑环采用扭曲包络构象。晶体中的分子以正常的范德华距离排列。
{"title":"Heterocyclic Derivatives of Curcumin: Crystal Structure of 3,5-Bis[β-(4-acetoxy-3-methoxyphenyl)ethyl]pyrazole Benzene Solvate","authors":"M. C. Lozada, R. Enríquez, B. Ortíz, M. Soriano-garcia","doi":"10.2116/ANALSCIX.24.X1","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X1","url":null,"abstract":"C25H28N2O6·0.50(C6H6) is monoclinic, C2/c. The unit-cell dimensions at 293 K are a = 13.968(2), b = 25.185(3), c = 15.050(2)A, β = 102.272(2)°, V = 5173.4(12)A3, Dx = 1.262 g/cm3, and Z = 8. The R value is R = 0.0766 for 1463 reflections. There is an intermolecular hydrogen bond with an N1…N1 distance of 2.851(7)A. The pyrazole ring adopts a distorted envelope conformation. The molecules in the crystal are packed at the normal van der Waals distances.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"3 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76227649","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal Structure of 3-O-Acetyloleanolic Acid 3- o -乙酰齐墩果酸的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X239
S. Gnoatto, J. Guillon, V. Pires, A. Dassonville-Klimpt, S. Nascimento, S. Massip, C. Jarry, G. Gosmann, P. Sonnet
The X-ray crystal structure of the antileishmanial 3-O-acetyloleanolic acid was established. It crystallizes in the orthorhombic space group P212121. The absolute configuration was determined by calculating the F(+)/F(-) ratios of Bijvoet pairs. Solid-state data could be used to clarify the mechanism of action implicating this antileishmanial hemisynthetic compound.
建立了抗利什曼3- o -乙酰齐墩果酸的x射线晶体结构。在正交空间群P212121中结晶。通过计算Bijvoet对的F(+)/F(-)比率确定了绝对构型。固体数据可以用来阐明作用机制暗示这种抗利什曼半合成化合物。
{"title":"Crystal Structure of 3-O-Acetyloleanolic Acid","authors":"S. Gnoatto, J. Guillon, V. Pires, A. Dassonville-Klimpt, S. Nascimento, S. Massip, C. Jarry, G. Gosmann, P. Sonnet","doi":"10.2116/ANALSCIX.24.X239","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X239","url":null,"abstract":"The X-ray crystal structure of the antileishmanial 3-O-acetyloleanolic acid was established. It crystallizes in the orthorhombic space group P212121. The absolute configuration was determined by calculating the F(+)/F(-) ratios of Bijvoet pairs. Solid-state data could be used to clarify the mechanism of action implicating this antileishmanial hemisynthetic compound.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"67 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84875992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Crystal Structure of 1,4-Dimethyl 2.5[2′-dispiroindane-1,3-dione]piperazine 1,4-二甲基2.5[2 ' -二吡啶-1,3-二酮]哌嗪的晶体结构
Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X101
S. Nirmala, E. Kamala, L. Sudha, E. Ramesh, R. Raghunathan
The title compound (C22H18N2O4) crystallizes in monoclinic space group P21/n with one-half molecule in the asymmetric unit. The complete molecule is generated by inversion symmetry. The structure was solved by direct methods and refined by full-matrix least-squares procedures to a final R = 0.046 and wR = 0.1187 using 2766 reflections. The piperazine and the cyclo-pentane rings adopt chair and envelope conformations, respectively. The molecular packing is stabilized by C-H…O and π…π interactions in addition to van der Walls forces.
标题化合物(C22H18N2O4)在单斜空间群P21/n中结晶,半分子在不对称单元中结晶。完整的分子是由反转对称生成的。该结构采用直接法求解,并采用全矩阵最小二乘法对其进行细化,最终得到的R = 0.046, wR = 0.1187。哌嗪环和环戊烷环分别为椅状构象和包络状构象。除了范德沃尔力外,C-H…O和π…π相互作用稳定了分子堆积。
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引用次数: 0
期刊
Analytical Sciences: X-ray Structure Analysis Online
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