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Structure of cis and trans-4-Bromophenylstyrylsulfones 顺式和反式4-溴苯基苯基砜的结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X115
A. Lalitha, A. D. Stephen, K. Pitchumani, C. Srinivasan, P. Kumaradhas
{"title":"Structure of cis and trans-4-Bromophenylstyrylsulfones","authors":"A. Lalitha, A. D. Stephen, K. Pitchumani, C. Srinivasan, P. Kumaradhas","doi":"10.2116/ANALSCIX.24.X115","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X115","url":null,"abstract":"Natural and synthetic zeolites form a variety of beautiful framework structures. These structures contain cages or cavities as well as channels. Access to these channels, cages or cavities is through a pore or window, which can be of the same size or smaller than their sizes. In cation-exchanged faujasite zeolites, the cage sizes always depend on the cation size. The geometrical isomerization of 4-bromophenyl styryl sulfone has been studied in solution media as well as in the presence of various cation-exchanged Y-type faujasite zeolites.1 In these zeolites, the cage free volume decreases as the cation size increases, resulting in an increase in the proportion of the cisisomer. Moreover, it is observed that while stirring as a hexane slurry, the cis-isomer 1 readily goes into the zeolite cage while the trans-isomer 2 remains in the hexane. This suggests that the molecular dimension of the trans-isomer is incompatible for its facile entry through the cage window. This interesting observation prompted us to grow single crystals of compounds 1 and 2 to gain more insight into their molecular structures, geometrical conformations and intermolecular interactions. The cis and trans forms of 4-bromophenyl styryl sulfone compounds were synthesized as per reported methods.2,3 The final products of 1 and 2 were crystallized by a slow-evaporation method using the solvent isooctane. Initially, both structures were confirmed by the H-NMR and C-NMR spectra. The selected geometrical parameters of both molecules [1 & 2] are given in Table 2. The hydrogen bonding interactions of 1 and 2 are presented in Table 3. Figures 2(a) and 2(b) show the molecular structures of 1 & 2 with thermal ellipsoid atoms. In 1 & 2, the S–C(9) bond lengths are 1.762(8) and 1.758(4)Å, respectively; an average, this dimension is slightly longer compared with S–C(8) [1.372(9) X-ray Structure Analysis Online","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"230 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88868871","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 a Novel Coordination Polymer of 4-Bromobenzoic Acid with Cobalt(II) 新型4-溴苯甲酸-钴配位聚合物的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X7
X. Qiu, Weisheng Liu, Hailiang Zhu
{"title":"Crystal Structure of a Novel Coordination Polymer of 4-Bromobenzoic Acid with Cobalt(II)","authors":"X. Qiu, Weisheng Liu, Hailiang Zhu","doi":"10.2116/ANALSCIX.24.X7","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X7","url":null,"abstract":"A novel coordination polymer of cobalt(II) with 4-bromobenzoic acid ligand was synthesized. The title complex was crystallized in a monoclinic system, space group P21/n with a = 15.396(3)A, b = 5.8802(12)A, c = 27.374(6)A, β = 101.16(3)°, V = 2431.4(9)A3, Z = 4. The central Co(II) atoms are six-coordinated by four O atoms and two N atoms, giving approximately octahedral environments. In the crystal packing of the title complex, molecules are connected by O-H…O hydrogen bonds, forming a linear polymeric chain parallel along the b axis.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77681981","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: 2
Crystal Structure of N-Benzoyl-N′,N″-bis(2-ethylhexyl)phosphoric triamide N-苯甲酰-N′，N″-二(2-乙基己基)磷酸三酰胺的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X255
H. Mostaanzadeh
{"title":"Crystal Structure of N-Benzoyl-N′,N″-bis(2-ethylhexyl)phosphoric triamide","authors":"H. Mostaanzadeh","doi":"10.2116/ANALSCIX.24.X255","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X255","url":null,"abstract":"N-Benzoyl-N′,N″-bis(2-ethylhexyl)phosphoric triamide crystallizes in the triclinic space group P1 with a = 9.9333(16)A b = 10.5356(17)A c = 12.343(2)A α = 77.34(0)° β = 85.68(0)° γ = 85.09(0)° and Z = 2. The crystal structure indicates disorder in two amine groups that are connected to a phosphor atom. The molecule is obtained in the form of a one-dimensional polymer via intermolecular N-H…O hydrogen bonds. The environment of the three nitrogen atoms is planar, and the P-N bond lenghts are significantly shorter than the P-N single bond.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"78 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77424756","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: 2
Crystal Structure of the Tetrakis(cyclopentadienyliron); Butterfly Cluster Compound of 1,3-Diyne, [Cp4Fe4(CO)2(C4Ph2)] 环戊二烯四晶的晶体结构1,3-二炔的蝶簇化合物，[Cp4Fe4(CO)2(C4Ph2)]
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X279
Shinsaku. Yamazaki, T. Yonemura, Z. Taira
{"title":"Crystal Structure of the Tetrakis(cyclopentadienyliron); Butterfly Cluster Compound of 1,3-Diyne, [Cp4Fe4(CO)2(C4Ph2)]","authors":"Shinsaku. Yamazaki, T. Yonemura, Z. Taira","doi":"10.2116/ANALSCIX.24.X279","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X279","url":null,"abstract":"The structure of the title compound was determined by X-ray crystallography. A symmetry operation (1/2-x, 1/2+y, 1/2-z) generates the whole molecule. The compound crystallized in a monoclinic system, and was characterized as follows: P21/n: a = 12.8340(11)A, b = 17.8961(15)A, c = 12.5827(10)A, β = 90.333(7)°, z = 4, V = 2889.93(4)A3. The crystal structure was solved by direct methods and refined by full-matrix least-squares on F2 to final values of R1 = 0.0555 and wR2 = 0.1668. The structure consists of an iron four butterfly structure overbridged by 1,4-diphenyl-1,3-butadiyne. Carbon atoms in one alkyne group of 1,3-diyne bond to the wing-tip iron atoms by (η2:2π)-bonds with atomic distances of Fe3-C1 2.001(6), Fe3-C3 1.968(6), Fe4-C1 1.985(6), and Fe4-C3 2.022(6)A, and to the hinge iron atoms by (η1:2σ)-bonds with bond lengths of Fe2-C1 1.955(6) and Fe1-C3 1.989(6)A. However, the dihedral angle between the two Fe3-triangles is 108.65°, and two carbon mono-oxide are face-capped on the wings with an atomic distance of Fe-C 1.900(8) - 2.065(7)A.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"53 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90634586","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
Guanidinium Bis(pyridine-2,6-dicarboxylato-N,O,O)manganese(II) 胍盐Bis (pyridine-2 6-dicarboxylato-N, O, O)锰(II)
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X23
D. Boghaei, M. Najafpour
{"title":"Guanidinium Bis(pyridine-2,6-dicarboxylato-N,O,O)manganese(II)","authors":"D. Boghaei, M. Najafpour","doi":"10.2116/ANALSCIX.24.X23","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X23","url":null,"abstract":"Numerous complexes of pyridinecarboxylic acids with transition metals have been investigated because of their interesting structural, redox and water oxidation properties. 1,2 Pyridine-2,6-dicarboxylic (dipicolinic) acid has been demonstrated in spores of aerobic and anaerobic bacteria. It is released during the germination of spores of aerobes. Pyridine-2,6-dicarboxylic forms a metal complex with divalent metal ions, especially with manganese and calcium. 3 Also the guanidinium cation has an important role in enzymes; for example, X-ray structural evidence places the guanidinium cation of the conserved arginine 357 residue of CP43 within a few Å to the Mn 4 Ca cluster of the water-oxidizing complex (WOC) in photosystem II. 4 The title complex was synthesized and structurally characterized by single-crystal X-ray diffraction. This complex was solved in the triclinic system, space group P 1 , with the following unit-cell parameters: a = 8.5657(4)Å, b = 10.9848(5)Å, c = 13.1681(6)Å, α = 112.617(1)˚, β = 99.646(1)˚, δ = 90.849(1)˚, Z = 2, V = 1123.28(9)Å 3 . The final R value was R 1 = 0.0344 for 15675 measured reflections.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"108 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87584199","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
Synthesis, Characterization, and Crystal Structure of trans-3-Cyclohexylamino-4-methoxy-γ-butyrolactone 反式3-环己基氨基-4-甲氧基-γ-丁内酯的合成、表征和晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X297
Zhao-Lian Yu, Yuhan Fu, Jian-ge Wang, Sen‐Lan Li
{"title":"Synthesis, Characterization, and Crystal Structure of trans-3-Cyclohexylamino-4-methoxy-γ-butyrolactone","authors":"Zhao-Lian Yu, Yuhan Fu, Jian-ge Wang, Sen‐Lan Li","doi":"10.2116/ANALSCIX.24.X297","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X297","url":null,"abstract":"The title compound was synthesized and characterized by elemental analysis, spectroscopic data such as IR, 1H NMR, 13C NMR, and X-ray diffraction analysis. The compound crystallizes in the orthorhombic crystal class in the space group Pbca. The final residual factor, R1, is 0.0510. The molecule has trans-stereochemistry and two chiral centers, and thus represents a racemic mixture.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"140 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86585016","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 Di-iso-butylammonium Thiolactatotriphenylstannate 硫代乳酸三苯锡酸二异丁基铵的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X77
Olaniran Atchade, Xueqing Song, R. Pike, G. Eng
{"title":"Crystal Structure of Di-iso-butylammonium Thiolactatotriphenylstannate","authors":"Olaniran Atchade, Xueqing Song, R. Pike, G. Eng","doi":"10.2116/ANALSCIX.24.X77","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X77","url":null,"abstract":"The title compounds, [(iso-C4H9)2NH2][SnPh3(O2CCH(CH3)S)], crystallized in a monoclinic space group P21/n with the following cell parameters: a = 9.8537(2)A, b = 16.7775(3)A, c = 17.5845(3)A, β = 103.7740(10)°, V = 2823.48(9)A3, Z = 4 and Dx = 1.375 Mg m-3. The structure was refined to a final R value of 0.0222 for 5042 reflections [I > 2σ(I)]. The structure of the complex is ionic consisting of an anionic triphenyltin moiety and a cationic di-iso-butylammonium portion. In addition, a hydrogen bonding network between the cations and anions was observed.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79751925","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
Structural Characterization of a New Schiff-Base Ligand, 1,4-Bis-(5-methyl-4-methylenamino-2,4-dihydro-[1,2,4]triazol-3-thion)-benzene [C14H14N8S2·2C2H6OS] 新型希夫碱配体1,4-双-(5-甲基-4-亚甲基氨基-2,4-二氢-[1,2,4]三唑-3-硫离子)-苯[C14H14N8S2·2C2H6OS]的结构表征
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X173
M. Tabatabaee, M. Ghassemzadeh, Nazanin Soleimani
{"title":"Structural Characterization of a New Schiff-Base Ligand, 1,4-Bis-(5-methyl-4-methylenamino-2,4-dihydro-[1,2,4]triazol-3-thion)-benzene [C14H14N8S2·2C2H6OS]","authors":"M. Tabatabaee, M. Ghassemzadeh, Nazanin Soleimani","doi":"10.2116/ANALSCIX.24.X173","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X173","url":null,"abstract":"The title compound, C14H14N8S2·2C2H6OS, crystallizes in the monoclinic space group P21/c with a = 12.866(5), b = 8.126(3), c = 11.833(4)A, β = 101.239(9)°, Z = 2, Dx = 1.409 g cm-3. In the solid states, N2-H2A…O1 and C4-H4A…S1 hydrogen bonds link 2 molecules of solvent (Me2SO) to I.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"359 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77409067","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: 3
Synthesis and Crystal Structure of 2,6-Xylidinium Cyclohexaphosphate Tetrahydrate 2,6-四水环六磷酸二木的合成及晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X277
O. Amri, S. Abid, M. Rzaigui
{"title":"Synthesis and Crystal Structure of 2,6-Xylidinium Cyclohexaphosphate Tetrahydrate","authors":"O. Amri, S. Abid, M. Rzaigui","doi":"10.2116/ANALSCIX.24.X277","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X277","url":null,"abstract":"The title compound, [2,6-(CH3)2C6H3NH3]6P6O18·4H2O, crystallizes in the monoclinic space group P21/c with the unit-cell parameters: a = 13.855(6), b = 17.383(5), c = 12.696(4)A, β = 92.15(4)°, V = 3135.5(19)A3, Z = 2 and Dx = 1.355 g cm-3. The atomic arrangement can be described by inorganic layers built of P6O18 rings and water molecules, parallel to the (b, c) plane and between which are located the 2,6-xylidinium cations. The grouping is maintained by different types of interactions (electrostatic, H-bonds and van der Waals).","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"35 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77416673","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: 6
Crystal Structure of Methyl 2-(Benzyloxy)benzoate 2-(苄氧基)苯甲酸甲酯的晶体结构
Analytical Sciences: X-ray Structure Analysis Online Pub Date : 2008-01-01 DOI: 10.2116/ANALSCIX.24.X273
J. Jasinski, R. Butcher, M. Swamy, H. Yathirajan, K. Mohana, B. Narayana
{"title":"Crystal Structure of Methyl 2-(Benzyloxy)benzoate","authors":"J. Jasinski, R. Butcher, M. Swamy, H. Yathirajan, K. Mohana, B. Narayana","doi":"10.2116/ANALSCIX.24.X273","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X273","url":null,"abstract":"The title compound, C15H14O3, crystallizes in the monoclinic space group P21/c with unit-cell parameters a = 12.8201(9), b = 12.3985(11), c = 7.6257(6)A, β = 90.930(9)°, Z = 4. The dihedral angle between the mean planes of the methyl-2benzoate ring and the benzyloxy ring is 8.0(2)°. Intermolecular hydrogen-bonding C-H…O interactions and π-π stacking interactions between nearby benzoate rings influence the twist angle between these two groups, and help to stabilize the crystal packing in the unit cell.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74241323","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
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