Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X253
O. Şahin, O. Büyükgüngör, D. A. Köse, Elif F. Özkan, H. Necefoğlu
The title compound [Co(C7H4O2I)2(C10H14N2O)2(H2O)2] is a two-dimensional hydrogen-bonded supramolecular complex. The complex crystallizes in the triclinic space group P1 with unit-cell parameters a = 7.2964(13), b = 8.6047(17), c = 16.745(3)A, α = 93.034(15), β = 101.574(15), γ = 111.975(14)° and Z = 1. The Co(II) ion resides on a centre of symmetry, and is in an octahedral coordination environment comprising two pyridyl N atoms, two carboxylate O atoms and two O atoms from water molecules. Intermolecular C-H…O and O-H…O hydrogen bonds produce R22(16), R22(18) and R22(20) rings, which lead to one-dimensional polymeric chains. An extensive two-dimensional network of C-H…O and O-H…O hydrogen bonds, π-π and C-H…π interactions are responsible for crystal stabilization.
{"title":"Synthesis and Crystal Structure of Diaquabis(4-iodinebenzoato-κO)bis-(nicotinamide-κN)cobalt(II)","authors":"O. Şahin, O. Büyükgüngör, D. A. Köse, Elif F. Özkan, H. Necefoğlu","doi":"10.2116/ANALSCIX.24.X253","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X253","url":null,"abstract":"The title compound [Co(C7H4O2I)2(C10H14N2O)2(H2O)2] is a two-dimensional hydrogen-bonded supramolecular complex. The complex crystallizes in the triclinic space group P1 with unit-cell parameters a = 7.2964(13), b = 8.6047(17), c = 16.745(3)A, α = 93.034(15), β = 101.574(15), γ = 111.975(14)° and Z = 1. The Co(II) ion resides on a centre of symmetry, and is in an octahedral coordination environment comprising two pyridyl N atoms, two carboxylate O atoms and two O atoms from water molecules. Intermolecular C-H…O and O-H…O hydrogen bonds produce R22(16), R22(18) and R22(20) rings, which lead to one-dimensional polymeric chains. An extensive two-dimensional network of C-H…O and O-H…O hydrogen bonds, π-π and C-H…π interactions are responsible for crystal stabilization.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"15 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82222645","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}
The crystal of the title compound, C16H20FN3O4, belongs to space group P1 with cell dimensions of a = 6.5885(9), b = 10.977(1), c = 12.919(1)A, α = 69.315(9), β = 88.17(1), and γ = 74.23(1)°. The final R value is 0.050. The key structural feature of the molecule, N-aryloxazolidinone, is not planar. The dihedral angles between the least-squares planes of the oxazolidine and phenyl rings are 52.7(5) and 39.0(6)° in two crystallographically independent molecules.
标题化合物C16H20FN3O4晶体属于空间群P1，胞元尺寸为a = 6.5885(9)， b = 10.977(1)， c = 12.919(1) a， α = 69.315(9)， β = 88.17(1)， γ = 74.23(1)°。最终R值为0.050。分子的关键结构特征，n -芳基氧杂唑烷酮，不是平面的。在两个晶体独立的分子中，恶唑烷环和苯基环的最小二乘平面之间的二面角分别为52.7(5)°和39.0(6)°。
{"title":"Crystal Structure of Linezolid","authors":"R. Tanaka, N. Hirayama","doi":"10.2116/ANALSCIX.24.X43","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X43","url":null,"abstract":"The crystal of the title compound, C16H20FN3O4, belongs to space group P1 with cell dimensions of a = 6.5885(9), b = 10.977(1), c = 12.919(1)A, α = 69.315(9), β = 88.17(1), and γ = 74.23(1)°. The final R value is 0.050. The key structural feature of the molecule, N-aryloxazolidinone, is not planar. The dihedral angles between the least-squares planes of the oxazolidine and phenyl rings are 52.7(5) and 39.0(6)° in two crystallographically independent molecules.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85373041","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}
Carlos Henrique Oliveira do Amaral, R. Hörner, L. G. B. Reetz, L. R. S. Camargo, F. C. Machado, M. Hörner
The crystal structure of the title compound, C15H14N4O3, reveals the expected trans stereochemistry about the N=N double bond in the diazoamine moiety. The interplanar angle [36.68(6)°] between the terminal phenyl rings indicates that the whole molecule deviates significantly from planarity (r.m.s. deviation = 0.3148 A). Intermolecular O-H…O classical hydrogen bonds, and hydrogen bonds with a bifurcated geometry generate a three-dimensional molecule arrangement. The distribution of the double-bond character among the N atoms of the diazoamine moiety is unequal, indicating a delocalization of the π electrons over the N=N-N(H) group toward the terminal 4-carboxyphenyl substituent.
{"title":"Crystal Structure of 1-(4-Acetylamidophenyl)-3-(4-carboxyphenyl)triazene","authors":"Carlos Henrique Oliveira do Amaral, R. Hörner, L. G. B. Reetz, L. R. S. Camargo, F. C. Machado, M. Hörner","doi":"10.2116/ANALSCIX.24.X85","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X85","url":null,"abstract":"The crystal structure of the title compound, C15H14N4O3, reveals the expected trans stereochemistry about the N=N double bond in the diazoamine moiety. The interplanar angle [36.68(6)°] between the terminal phenyl rings indicates that the whole molecule deviates significantly from planarity (r.m.s. deviation = 0.3148 A). Intermolecular O-H…O classical hydrogen bonds, and hydrogen bonds with a bifurcated geometry generate a three-dimensional molecule arrangement. The distribution of the double-bond character among the N atoms of the diazoamine moiety is unequal, indicating a delocalization of the π electrons over the N=N-N(H) group toward the terminal 4-carboxyphenyl substituent.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"59 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90649910","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}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X195
H. Golchoubian
C21H25Br2ClCuN2O6 is tetragonal, P43212; the unit-cell parameters at 120(2)K are a = 13.5447(3)A, c = 13.6524(7)A, Z = 4, V = 2504.65(15)A3 and Dx = 1.751 g cm-3. The final R value was R1 = 0.0259 for 2480 reflections with I > 2σ(I). The complex cation is nearly planar and has a 2-fold symmetry and constructed from mixed-chelates of diamine and acetylacetonate. Two ClO4- ions are bound weakly above and below of the chelate plane, so that the coordination environment around the copper ion is approximately octahedral. The five-membered ring containing nitrogen and carbon atoms is puckered.
C21H25Br2ClCuN2O6为四边形，P43212;在120(2)K时，单元胞参数为a = 13.5447(3) a, c = 13.6524(7) a, Z = 4, V = 2504.65(15)A3, Dx = 1.751 g cm-3。对于I > 2σ(I)的2480次反射，最终R值为R1 = 0.0259。配合物阳离子接近平面，具有2重对称，由二胺和乙酰丙酮的混合螯合物构成。两个ClO4-离子在螯合平面的上下两侧结合较弱，使得铜离子周围的配位环境近似为八面体。含有氮和碳原子的五元环是皱褶状的。
{"title":"Synthesis and Structure of 1,6-Bis(2-boromophenyl)-2,5-diazahexane Acetylacetonato Copper(II) Perchlorate","authors":"H. Golchoubian","doi":"10.2116/ANALSCIX.24.X195","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X195","url":null,"abstract":"C21H25Br2ClCuN2O6 is tetragonal, P43212; the unit-cell parameters at 120(2)K are a = 13.5447(3)A, c = 13.6524(7)A, Z = 4, V = 2504.65(15)A3 and Dx = 1.751 g cm-3. The final R value was R1 = 0.0259 for 2480 reflections with I > 2σ(I). The complex cation is nearly planar and has a 2-fold symmetry and constructed from mixed-chelates of diamine and acetylacetonate. Two ClO4- ions are bound weakly above and below of the chelate plane, so that the coordination environment around the copper ion is approximately octahedral. The five-membered ring containing nitrogen and carbon atoms is puckered.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"29 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89985305","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}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X243
R. Ramasubramanian, Murugan Indrani, A. D. Stephen, P. Kumaradhas, B. Sridhar, S. Kumaresan
A co-crystal of tetrakis(guanidinium) bis(eosinate) hexahydrate (I) was synthesized, and the molecular and crystal structures of (I) were determined by a single-crystal X-ray diffraction technique. The crystal system is triclinic with a space group of P1 and Z = 4. The unit-cell dimensions are a = 14.4774(8)A, b = 14.7735(8)A, c = 15.9316(1)A, with α = 64.739(1)°, β = 70.185(1)°, γ = 70.185(1)°, V = 2871.22(17)A3. The final R value is 0.0462 for 9198 observed reflections (I > 2σ(I)). The crystal packing is predominantly stabilized by hydrogen-bond interactions.
合成了六水四(胍)双(伊甘酸)共晶(I)，并用单晶x射线衍射技术测定了(I)的分子结构和晶体结构。晶体体系为三斜晶系，空间群为P1和Z = 4。单元胞尺寸为a = 14.4774(8) a, b = 14.7735(8) a, c = 15.9316(1) a， α = 64.739(1)°，β = 70.185(1)°，γ = 70.185(1)°，V = 2871.22(17)A3。9198次反射的最终R值为0.0462 (I > 2σ(I))。晶体填充物主要由氢键相互作用来稳定。
{"title":"Crystal Structure of a Proton-Transfer Self-associated Compound Tetrakis(guanidinium)bis(eosinate) hexahydrate","authors":"R. Ramasubramanian, Murugan Indrani, A. D. Stephen, P. Kumaradhas, B. Sridhar, S. Kumaresan","doi":"10.2116/ANALSCIX.24.X243","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X243","url":null,"abstract":"A co-crystal of tetrakis(guanidinium) bis(eosinate) hexahydrate (I) was synthesized, and the molecular and crystal structures of (I) were determined by a single-crystal X-ray diffraction technique. The crystal system is triclinic with a space group of P1 and Z = 4. The unit-cell dimensions are a = 14.4774(8)A, b = 14.7735(8)A, c = 15.9316(1)A, with α = 64.739(1)°, β = 70.185(1)°, γ = 70.185(1)°, V = 2871.22(17)A3. The final R value is 0.0462 for 9198 observed reflections (I > 2σ(I)). The crystal packing is predominantly stabilized by hydrogen-bond interactions.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"21 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90982206","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}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X303
Tonghuan Liu, Liang Huang, Fengjuan Chen, Pinxian Xi, Zhihong Xu, Min Xu, Z. Zeng
were made on a BRUKER SMART 1000 CCD diffractometer equipped with graphite crystal monochromatized Mo K a radiation ( l = 0.71073 Å) at 296(2)K. The structure was solved by direct methods with the SHELXS-97 program, and refined anisotropically by full-matrix least-squares methods for all non-H atoms. All H-atoms were added according to theoretical A novel binuclear copper(II) complex with 2-(methoxycarbonyl)benzoic acid (HL), N , N -dimethylformamide (DMF) and methanol [Cu 2 L 4 (DMF)(CH 3 OH)·CH 3 OH] was synthesized. The complex was crystallized in the monoclinic system. The space group was P n with a = 14.410(3)Å, b = 10.540(2)Å, c = 14.496(3)Å, b = 91.082(4)˚, V = 2201.4(9)Å 3 and Z = 2. The final R value was 0.0227. Each Cu(II) ion is coordinated by four carboxylate O donor atoms from four ligands, and by O donor atoms from the solvent molecule, DMF for Cu(1); for Cu(2) it is the O atom of methanol. The whole molecule looks like a “pedal-wheel”. The O–H · O hydrogen bonds between the compound and the solvent molecule stabilize the crystal structure by causing the formation of a one-dimensional chain structure.
在296(2)K下，采用石墨晶体单色化Mo K a辐射(l = 0.71073 Å)，在BRUKER SMART 1000 CCD衍射仪上制备。用SHELXS-97程序直接求解了结构，并用全矩阵最小二乘法对所有非h原子进行了各向异性细化。将所有h原子按理论加入，合成了一种新型的2-(甲氧羰基)苯甲酸(HL)、N, N -二甲基甲酰胺(DMF)和甲醇[cu2 L 4 (DMF)(ch3 OH)·ch3 OH]双核铜(II)配合物。该配合物在单斜晶系中结晶。空间群为P n, a = 14.410(3)Å， b = 10.540(2)Å， c = 14.496(3)Å， b = 91.082(4)˚，V = 2201.4(9)Å 3, Z = 2。最终R值为0.0227。每个Cu(II)离子由来自四个配体的四个羧酸O给体原子和来自溶剂分子DMF的O给体原子配位;对于Cu(2)，它是甲醇的O原子。整个分子看起来像一个“脚踏轮”。化合物与溶剂分子之间的O - h·O氢键通过形成一维链结构来稳定晶体结构。
{"title":"Crystal Structure of a Novel Binuclear Copper(II) Complex with 2-(Methoxycarbonyl)benzoic Acid","authors":"Tonghuan Liu, Liang Huang, Fengjuan Chen, Pinxian Xi, Zhihong Xu, Min Xu, Z. Zeng","doi":"10.2116/ANALSCIX.24.X303","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X303","url":null,"abstract":"were made on a BRUKER SMART 1000 CCD diffractometer equipped with graphite crystal monochromatized Mo K a radiation ( l = 0.71073 Å) at 296(2)K. The structure was solved by direct methods with the SHELXS-97 program, and refined anisotropically by full-matrix least-squares methods for all non-H atoms. All H-atoms were added according to theoretical A novel binuclear copper(II) complex with 2-(methoxycarbonyl)benzoic acid (HL), N , N -dimethylformamide (DMF) and methanol [Cu 2 L 4 (DMF)(CH 3 OH)·CH 3 OH] was synthesized. The complex was crystallized in the monoclinic system. The space group was P n with a = 14.410(3)Å, b = 10.540(2)Å, c = 14.496(3)Å, b = 91.082(4)˚, V = 2201.4(9)Å 3 and Z = 2. The final R value was 0.0227. Each Cu(II) ion is coordinated by four carboxylate O donor atoms from four ligands, and by O donor atoms from the solvent molecule, DMF for Cu(1); for Cu(2) it is the O atom of methanol. The whole molecule looks like a “pedal-wheel”. The O–H · O hydrogen bonds between the compound and the solvent molecule stabilize the crystal structure by causing the formation of a one-dimensional chain structure.","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":"77795392","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}
I. Gharbia, R. Kefi, E. Jeanneau, M. Rzaigui, C. Nasr
{"title":"Synthesis and Crystal Structure of 1-Ethylpiperazine-1,4-diium Tetrachlorozincate","authors":"I. Gharbia, R. Kefi, E. Jeanneau, M. Rzaigui, C. Nasr","doi":"10.2116/ANALSCIX.24.X75","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X75","url":null,"abstract":"","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"63 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79349401","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}
Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X213
K. Banert, I. Scharf, T. Rüffer, H. Lang
The title compound crystallizes in the triclinic space group P1 with a = 9.55(3), b = 10.61(4), c = 10.76(4)A, α = 101.25(6), β = 95.96(6), γ = 94.64(6)°, V = 1058(7)A3, and Z = 2. An X-ray structure analysis of this compound proves a surprising constitution of a product, which is formed in a new type of rearrangement reaction.
标题化合物在三斜空间群P1中结晶，a = 9.55(3)， b = 10.61(4)， c = 10.76(4) a， α = 101.25(6)， β = 95.96(6)， γ = 94.64(6)°，V = 1058(7)A3, Z = 2。该化合物的x射线结构分析证明了一种令人惊讶的产物结构，它是在一种新型重排反应中形成的。
{"title":"Crystal Structure of 2,7-Bis(phenylsulfanyl)-2,7-dimethyloct-4-yne-3,6-dione","authors":"K. Banert, I. Scharf, T. Rüffer, H. Lang","doi":"10.2116/ANALSCIX.24.X213","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X213","url":null,"abstract":"The title compound crystallizes in the triclinic space group P1 with a = 9.55(3), b = 10.61(4), c = 10.76(4)A, α = 101.25(6), β = 95.96(6), γ = 94.64(6)°, V = 1058(7)A3, and Z = 2. An X-ray structure analysis of this compound proves a surprising constitution of a product, which is formed in a new type of rearrangement reaction.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"121 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78425106","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}
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