Pub Date : 2008-01-01DOI: 10.2116/ANALSCIX.24.X251
K. Balasubramani, P. Muthiah
The title compound was prepared by reacting pyrimethamine [2,4-diamino-5-(p-chlorophenyl)-6-ethyl pyrimidine] and picolinic acid, [C12H14ClN4, C6H4NO2] in methanol. It crystallizes in the monoclinic P21/c space group. The unit-cell parameters are a = 9.5731(2) b = 8.7449(2) c = 21.8582(5)A, β = 99.9590(10)°. The final R-value is 0.0662 for 8517 measured reflections. The asymmetric unit contains a pyrimethamine cation and a picolinate anion. The protonated N1 atom is hydrogen bonded to one of the oxygen atoms via a N-H…O hydrogen bond. The carboxyl oxygen atom bridges the 2-amino group and the 4-amino group on either side in addition to the base pairing to form a DADA array (D = donor & A = acceptor in hydrogen bonding) of quadruple hydrogen bonding. The crystal structure is further stabilized by C-H…O, C-H…N and aromatic stacking interactions.
以乙胺嘧啶[2,4-二氨基-5-(对氯苯基)-6-乙基嘧啶]与吡啶酸[C12H14ClN4, C6H4NO2]在甲醇中反应制备了标题化合物。它在单斜P21/c空间群中结晶。单位胞参数为a = 9.5731(2) b = 8.7449(2) c = 21.8582(5) a， β = 99.9590(10)°。对于8517个测量反射，最终r值为0.0662。不对称单元包含一个乙胺嘧啶阳离子和一个吡啶酸盐阴离子。质子化的N1原子通过N-H - O氢键与其中一个氧原子成键。羧基氧原子除碱基对外，还桥接两侧的2-氨基和4-氨基，形成四重氢键DADA阵列(氢键中D =供体，a =受体)。C-H…O、C-H…N和芳香族的相互作用进一步稳定了晶体结构。
{"title":"Hydrogen-bonding Patterns in Pyrimethaminium Picolinate","authors":"K. Balasubramani, P. Muthiah","doi":"10.2116/ANALSCIX.24.X251","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X251","url":null,"abstract":"The title compound was prepared by reacting pyrimethamine [2,4-diamino-5-(p-chlorophenyl)-6-ethyl pyrimidine] and picolinic acid, [C12H14ClN4, C6H4NO2] in methanol. It crystallizes in the monoclinic P21/c space group. The unit-cell parameters are a = 9.5731(2) b = 8.7449(2) c = 21.8582(5)A, β = 99.9590(10)°. The final R-value is 0.0662 for 8517 measured reflections. The asymmetric unit contains a pyrimethamine cation and a picolinate anion. The protonated N1 atom is hydrogen bonded to one of the oxygen atoms via a N-H…O hydrogen bond. The carboxyl oxygen atom bridges the 2-amino group and the 4-amino group on either side in addition to the base pairing to form a DADA array (D = donor & A = acceptor in hydrogen bonding) of quadruple hydrogen bonding. The crystal structure is further stabilized by C-H…O, C-H…N and aromatic stacking interactions.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"2 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74361614","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.X161
G. Swamy, K. Ravikumar
In the title compound, C22H30N5O7Cr, the chromium(III) atom adopts a distorted octahedral geometry. At the metal atom the ligands (L) are oriented in a meridional fashion. In the crystal lattice, the molecules are linked via N-H…O, O-H…O and C-H…O intermolecular interactions. In addition, the structure is further stabilized by C-H…π interactions.
{"title":"Bis[(N-salicylidene-N′-(2-hydroxyethyl)ethylenediamine)chromium(III)]-nitrate","authors":"G. Swamy, K. Ravikumar","doi":"10.2116/ANALSCIX.24.X161","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X161","url":null,"abstract":"In the title compound, C22H30N5O7Cr, the chromium(III) atom adopts a distorted octahedral geometry. At the metal atom the ligands (L) are oriented in a meridional fashion. In the crystal lattice, the molecules are linked via N-H…O, O-H…O and C-H…O intermolecular interactions. In addition, the structure is further stabilized by C-H…π interactions.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"18 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75425575","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}
Juangang Wang, Rui Shen, Wei-Na Wu, Jincai Wu, N. Tang
A novel tetrahedral coordinated zinc polymer was hydrothermally prepared and characterized. It was crystallized in the monoclinic system, space group P21/c with a = 12.8437(1)A, b = 5.9596(1)A, c = 17.2934(2)A, β = 104.057(4)°, V = 1284.06(18)A3 and Z = 4. The structure of the title complex consists of extended two-dimensional double helix chains.
采用水热法制备了一种新型的四面体配位锌聚合物并对其进行了表征。晶型为单斜晶系，空间群为P21/c, a = 12.8437(1) a, b = 5.9596(1) a, c = 17.2934(2) a， β = 104.057(4)°，V = 1284.06(18)A3, Z = 4。标题配合物的结构由扩展的二维双螺旋链组成。
{"title":"Synthesis and Structure of a Novel Two-dimensional Diphenic Acid (H2dpa) Zinc(II) Complex","authors":"Juangang Wang, Rui Shen, Wei-Na Wu, Jincai Wu, N. Tang","doi":"10.2116/ANALSCIX.24.X61","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X61","url":null,"abstract":"A novel tetrahedral coordinated zinc polymer was hydrothermally prepared and characterized. It was crystallized in the monoclinic system, space group P21/c with a = 12.8437(1)A, b = 5.9596(1)A, c = 17.2934(2)A, β = 104.057(4)°, V = 1284.06(18)A3 and Z = 4. The structure of the title complex consists of extended two-dimensional double helix chains.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"65 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75741622","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 title compound, C23H24O4Si, was synthesized by photo-induced reactions and characterized by single-crystal X-ray diffraction. The compound crystallizes in the orthorhombic space group Pbca, with a=9.7299(2), b=19.6064(4), c=21.6264(5)A, V=4125.63(15)A3, Z=8 and Dx 1.264 g cm-3. The dihedral angle between the cyclobutene and the attached benzene ring is 38.04(13)°. The molecules are linked into an infinite chain along the a-axis. The crystal structure is stabilized by weak C-H…O and C-H…π interactions.
通过光诱导反应合成了标题化合物C23H24O4Si，并用单晶x射线衍射对其进行了表征。化合物在正交空间群Pbca中结晶，a=9.7299(2)， b=19.6064(4)， c=21.6264(5) a, V=4125.63(15)A3, Z=8, Dx为1.264 g cm-3。环丁烯与所附苯环的二面角为38.04(13)°。分子沿着a轴连接成一条无限链。弱的C-H…O和C-H…π相互作用稳定了晶体结构。
{"title":"Crystal Structure of Ethyl-1-phenyl-2-trimethylsilanyl-3-oxo-3H-Benzo[b]cyclobuta[d]pyran-2a(8bH)-carboxylate","authors":"H. Fun, S. Chantrapromma, Z. Li, Jian-hua Xu","doi":"10.2116/ANALSCIX.24.X49","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X49","url":null,"abstract":"The title compound, C23H24O4Si, was synthesized by photo-induced reactions and characterized by single-crystal X-ray diffraction. The compound crystallizes in the orthorhombic space group Pbca, with a=9.7299(2), b=19.6064(4), c=21.6264(5)A, V=4125.63(15)A3, Z=8 and Dx 1.264 g cm-3. The dihedral angle between the cyclobutene and the attached benzene ring is 38.04(13)°. The molecules are linked into an infinite chain along the a-axis. The crystal structure is stabilized by weak C-H…O and C-H…π interactions.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"61 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75087634","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.X293
N. Dupont, C. Barbey, E. Pfund, T. Lequeux, A. Navaza
The title compound, a cyclohexylammonium salt of N-(2,2-difluoro-2-phosphonoethanethioyl)aspartate, {(C6H4F2NO7PS)4-. 4[(C6H11-NH3)+]} crystallizes in the triclinic space group P1 with the following cell parameters: a = 11.335(2)A, b = 12.849(3)A, c = 14.353(3)A, α = 83.14(3)°, β = 86.75(3)°, γ = 84.81(3)°, V = 2064.7(7)A3, Z = 1 and Dx = 1.184 g cm-3. The structure was refined to a final R value of 0.0745 for 5790 reflections [I>2σ(I)]. This structure consists of two anionic N-(2,2-difluoro-2-phophonoethanethioyl)aspartate moieties and eight cationic cyclohexylammonium entities; among them, three are disordered. In addition, one water and one ethanol molecules are present. X-ray analysis shows that it possesses a sandwich-type layer structure, consisting of mutually stacking polar layers with an important hydrogen-bonding network and hydrophobic layers consisting of disordered cyclohexyl parts of cationic moieties.
标题化合物，N-(2,2-二氟-2-膦乙烷乙基)天冬氨酸的环己基铵盐，{(C6H4F2NO7PS)4-。4[(C6H11-NH3)+]}在三斜空间群P1中结晶，晶胞参数为:a = 11.335(2) a, b = 12.849(3) a, c = 14.353(3) a， α = 83.14(3)°，β = 86.75(3)°，γ = 84.81(3)°，V = 2064.7(7)A3, Z = 1, Dx = 1.184 g cm-3。对于5790次反射，该结构的最终R值为0.0745 [I>2σ(I)]。该结构由两个阴离子N-(2,2-二氟-2-乙烯-乙硫基)天冬氨酸基团和八个阳离子环己基铵实体组成;其中，有三个是无序的。另外，还有一个水分子和一个乙醇分子。x射线分析表明，它具有三明治型层结构，由具有重要氢键网络的相互堆叠的极性层和由阳离子部分的无序环己基部分组成的疏水层组成。
{"title":"Crystal Structure of a Cyclohexylammonium Salt of the N-(2,2-Difluoro-2-phosphonoethanethioyl)aspartate: A Difluorinated N-(Phosphonoacetyl)- L -aspartate (PALA) Thio Analogue","authors":"N. Dupont, C. Barbey, E. Pfund, T. Lequeux, A. Navaza","doi":"10.2116/ANALSCIX.24.X293","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X293","url":null,"abstract":"The title compound, a cyclohexylammonium salt of N-(2,2-difluoro-2-phosphonoethanethioyl)aspartate, {(C6H4F2NO7PS)4-. 4[(C6H11-NH3)+]} crystallizes in the triclinic space group P1 with the following cell parameters: a = 11.335(2)A, b = 12.849(3)A, c = 14.353(3)A, α = 83.14(3)°, β = 86.75(3)°, γ = 84.81(3)°, V = 2064.7(7)A3, Z = 1 and Dx = 1.184 g cm-3. The structure was refined to a final R value of 0.0745 for 5790 reflections [I>2σ(I)]. This structure consists of two anionic N-(2,2-difluoro-2-phophonoethanethioyl)aspartate moieties and eight cationic cyclohexylammonium entities; among them, three are disordered. In addition, one water and one ethanol molecules are present. X-ray analysis shows that it possesses a sandwich-type layer structure, consisting of mutually stacking polar layers with an important hydrogen-bonding network and hydrophobic layers consisting of disordered cyclohexyl parts of cationic moieties.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"95 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74965637","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.X129
Zhenzhong Yan, Yu Tang, W. Dou, Hongrui Zhang, M. Tan
A solid complex of neodymium picrate with a novel amide-type tripodal ligand, 2,2′,2″-nitrilotris(3′-pyridinyl-methylaminoformylphenoxyl)triethylamine (L), has been prepared. An X-ray single-crystal diffraction analysis indicates that this complex was crystallized in the trigonal system, space group R3c with parameters a = b = 15.430(7)A, c = 112.448(7)A, α = β = 90.00°, γ = 120.00°, V = 23187(2)A3, Z = 6. The structure was refined to a final R1 of 0.0463. The coordination number around Nd(III) was nine, and the geometry of Nd(III) is a distorted tricapped trigonal prism. In the structure of the title complex, a 2D supramolecular network is formed by hydrogen bonds interactions.
制备了一种新型酰胺型三足配体2,2′，2″-硝基三乙胺(3′-吡啶基-甲基氨基甲酰基苯氧基)三乙胺配合物。x -射线单晶衍射分析表明，该配合物在三角体系R3c中结晶，空间群参数为a = b = 15.430(7) a, c = 112.448(7) a， α = β = 90.00°，γ = 120.00°，V = 23187(2)A3, Z = 6。结构被细化到最终的R1为0.0463。Nd(III)周围的配位数为9,Nd(III)的几何形状为畸变三棱体。在标题配合物的结构中，由氢键相互作用形成二维超分子网络。
{"title":"Crystal Structure of the Neodymium Picrate Complex with a Novel Amide Type Tripodal Ligand","authors":"Zhenzhong Yan, Yu Tang, W. Dou, Hongrui Zhang, M. Tan","doi":"10.2116/ANALSCIX.24.X129","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X129","url":null,"abstract":"A solid complex of neodymium picrate with a novel amide-type tripodal ligand, 2,2′,2″-nitrilotris(3′-pyridinyl-methylaminoformylphenoxyl)triethylamine (L), has been prepared. An X-ray single-crystal diffraction analysis indicates that this complex was crystallized in the trigonal system, space group R3c with parameters a = b = 15.430(7)A, c = 112.448(7)A, α = β = 90.00°, γ = 120.00°, V = 23187(2)A3, Z = 6. The structure was refined to a final R1 of 0.0463. The coordination number around Nd(III) was nine, and the geometry of Nd(III) is a distorted tricapped trigonal prism. In the structure of the title complex, a 2D supramolecular network is formed by hydrogen bonds interactions.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84316661","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.X307
H. Reinke, I. Schicht, A. Schulz, A. Villinger
The title compound, MesNH3+BF4-·(CH3CN) (1) (Mes = 2,4,6-trimethylphenyl), crystallizes in the triclinic space group P1 with a = 8.5468(4), b = 12.9136(7), c = 13.2661(7)A, α = 64.303(3)°, β = 74.452(2)°, γ = 73.177(2)°, V = 1245.54(11)A3, Z = 2. The crystal packing is stabilized by strong interionic N-H…F and N-H…N hydrogen bonds between anions and cations, resulting in a three-dimensional network structure. One of the two tetrafluoroborate anions is disordered [site occupation factors 0.811(2) and 0.189(2)].
标题化合物MesNH3+BF4-·(CH3CN) (1) (Mes = 2,4,6-三甲基苯基)在三斜空间群P1中结晶，a = 8.5468(4)， b = 12.9136(7)， c = 13.2661(7) a， α = 64.303(3)°，β = 74.452(2)°，γ = 73.177(2)°，V = 1245.54(11)A3, Z = 2。通过强离子间N- h…F和N- h…N氢键，使晶体填料稳定，形成三维网络结构。两个四氟硼酸盐阴离子中有一个是无序的[占位因子分别为0.811(2)和0.189(2)]。
{"title":"Molecular Structure of Mesitylammonium Tetrafluoroborate","authors":"H. Reinke, I. Schicht, A. Schulz, A. Villinger","doi":"10.2116/ANALSCIX.24.X307","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X307","url":null,"abstract":"The title compound, MesNH3+BF4-·(CH3CN) (1) (Mes = 2,4,6-trimethylphenyl), crystallizes in the triclinic space group P1 with a = 8.5468(4), b = 12.9136(7), c = 13.2661(7)A, α = 64.303(3)°, β = 74.452(2)°, γ = 73.177(2)°, V = 1245.54(11)A3, Z = 2. The crystal packing is stabilized by strong interionic N-H…F and N-H…N hydrogen bonds between anions and cations, resulting in a three-dimensional network structure. One of the two tetrafluoroborate anions is disordered [site occupation factors 0.811(2) and 0.189(2)].","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"18 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84468016","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.X261
V. Gupta, J. Pallalia, D. I. Brahmbhatt, U. Pandya
The title compound, 3,3,6-trimethyl-3,4-dihydroisocoumarin, C12H14O2, crystallizes into monoclinic space group P21/c with unit-cell parameters: a = 22.303(4), b = 7.0439(11), c = 22.589(4)A, β = 118.624(2)°, Z = 12. The crystal structure was solved by direct methods and refined to a final R-value of 0.0698 for 3521 observed reflections. There are three crystallographically independent molecules in the asymmetric unit. In molecules A and B the heterocyclic ring adopts a distorted half-chair conformation, whereas in molecule C the ring adopts a distorted sofa conformation. The C-H…O type of intermolecular hydrogen bonds and C-H…π weak interactions stabilize the molecules in the unit cell.
标题化合物3,3,6-三甲基-3,4-二氢异香豆素C12H14O2结晶成单斜空间群P21/c，单位胞参数为:a = 22.303(4)， b = 7.0439(11)， c = 22.589(4) a， β = 118.624(2)°，Z = 12。用直接法求解晶体结构，得到3521次反射的最终r值为0.0698。在不对称单元中有三个晶体学上独立的分子。在分子A和B中，杂环采用扭曲的半椅子构象，而在分子C中，杂环采用扭曲的沙发构象。C-H…O型分子间氢键和C-H…π弱相互作用稳定了单位细胞内的分子。
{"title":"Crystal Structure of 3,3,6-Trimethyl-3,4-dihydroisocoumarin","authors":"V. Gupta, J. Pallalia, D. I. Brahmbhatt, U. Pandya","doi":"10.2116/ANALSCIX.24.X261","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X261","url":null,"abstract":"The title compound, 3,3,6-trimethyl-3,4-dihydroisocoumarin, C12H14O2, crystallizes into monoclinic space group P21/c with unit-cell parameters: a = 22.303(4), b = 7.0439(11), c = 22.589(4)A, β = 118.624(2)°, Z = 12. The crystal structure was solved by direct methods and refined to a final R-value of 0.0698 for 3521 observed reflections. There are three crystallographically independent molecules in the asymmetric unit. In molecules A and B the heterocyclic ring adopts a distorted half-chair conformation, whereas in molecule C the ring adopts a distorted sofa conformation. The C-H…O type of intermolecular hydrogen bonds and C-H…π weak interactions stabilize the molecules in the unit cell.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"106 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80988750","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.X179
Ercan Aydemir, E. Şahin, T. Hökelek, M. Gümüş, F. Tugcu, S. Kaban
The title compound, C21H20N2O2S, consists of planar quinoline, phenyl and thiazole rings. The quinoline ring is oriented with respect to the phenyl and thiazole rings at dihedral angles of 87.22(5)° and 81.05(4)°, respectively. It belongs to the space group P1 with cell parameters a = 7.9709(4)A, b = 9.7038(3)A, c = 12.8167(5)A, α = 78.484(2)°, β = 76.584(3)° and γ = 78.126(4)°. In the crystal structure, intermolecular C-H…N hydrogen bonds link the molecules into R22(14) centrosymmetric dimers.
标题化合物C21H20N2O2S由平面喹啉环、苯基环和噻唑环组成。喹啉环相对于苯基环和噻唑环呈87.22(5)°和81.05(4)°的二面角取向。它属于空间群P1，胞元参数a = 7.9709(4) a, b = 9.7038(3) a, c = 12.8167(5) a， α = 78.484(2)°，β = 76.584(3)°，γ = 78.126(4)°。在晶体结构中，分子间的C-H…N氢键将分子连接成R22(14)中心对称二聚体。
{"title":"Crystal Structure of 2-(4,7-Dimethylquinolin-2-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one","authors":"Ercan Aydemir, E. Şahin, T. Hökelek, M. Gümüş, F. Tugcu, S. Kaban","doi":"10.2116/ANALSCIX.24.X179","DOIUrl":"https://doi.org/10.2116/ANALSCIX.24.X179","url":null,"abstract":"The title compound, C21H20N2O2S, consists of planar quinoline, phenyl and thiazole rings. The quinoline ring is oriented with respect to the phenyl and thiazole rings at dihedral angles of 87.22(5)° and 81.05(4)°, respectively. It belongs to the space group P1 with cell parameters a = 7.9709(4)A, b = 9.7038(3)A, c = 12.8167(5)A, α = 78.484(2)°, β = 76.584(3)° and γ = 78.126(4)°. In the crystal structure, intermolecular C-H…N hydrogen bonds link the molecules into R22(14) centrosymmetric dimers.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82133634","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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