Acta crystallographica. Section C, Crystal structure communications最新文献_第3页

Isolation, pharmacological activity and structure determination of physalin B and 5β,6β-epoxyphysalin B isolated from Congolese Physalis angulata L. 刚果角Physalis physalin B和5β，6β-环氧physalin B的分离、药理活性和结构测定。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-12-15 Epub Date: 2013-11-30 DOI: 10.1107/S010827011303117X

Peter Mangwala Kimpende, Mariano Lusakibanza, Kahunu Mesia, Lutete Tona, Monique Tits, Luc Angenot, Michel Frédérich, Luc Van Meervelt

引用次数: 14

A polymorphic form of 4,4-dimethyl-8-methylene-3-azabicyclo[3.3.1]non-2-en-2-yl 3-indolyl ketone, an indole alkaloid extracted from Aristotelia chilensis (maqui). 4,4-二甲基-8-亚甲基-3-氮杂环[3.3.1]非2-烯-2-基-3-吲哚基酮的多态形式，一种从亚里斯多德中提取的吲哚类生物碱。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-12-15 Epub Date: 2013-11-08 DOI: 10.1107/S0108270113025523

Cristian Paz, José Becerra, Mario Silva, Eleonora Freire, Ricardo Baggio

{"title":"A polymorphic form of 4,4-dimethyl-8-methylene-3-azabicyclo[3.3.1]non-2-en-2-yl 3-indolyl ketone, an indole alkaloid extracted from Aristotelia chilensis (maqui).","authors":"Cristian Paz, José Becerra, Mario Silva, Eleonora Freire, Ricardo Baggio","doi":"10.1107/S0108270113025523","DOIUrl":"https://doi.org/10.1107/S0108270113025523","url":null,"abstract":"The title compound [systematic name: (4,4-dimethyl-8-methylene-3-azabicyclo[3.3.1]non-2-en-2-yl)(1H-indol-3-yl)methanone], C20H22N2O, (II), was obtained from mother liquors extracted from Aristotelia chilensis (commonly known as maqui), a native Chilean tree. The compound is a polymorphic form of that obtained from the same source and reported by Watson, Nagl, Silva, Cespedes & Jakupovic [Acta Cryst. (1989), C45, 1322-1324], (Ia). The molecule consists of an indolyl ketone fragment and a nested three-ring system, with both groups linked by a C-C bridge. Comparison of both forms shows that they do not differ in their gross features but in the relative orientation of the two ring systems, due to different rotations around the bridge, as measured by the O=C-C=N torsion angle [130.0 (7)° in (Ia) and 161.6 (2)° in (II)]. The resulting slight conformational differences are reflected in a number of intramolecular contacts being observed in (II) but not in (Ia). Regarding intermolecular interactions, both forms share a similar N-H···O synthon but with differing hydrogen-bonding strength, leading in both cases to C(6) catemers with different chain motifs. There are marked differences between the two forms regarding colour and the (de)localization of a double bond, which allows speculation about the possible existence of different variants of this type of molecule.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 12","pages":"1509-12"},"PeriodicalIF":0.8,"publicationDate":"2013-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113025523","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31930941","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 8

Supramolecular architecture of metal-organic frameworks involving dinuclear copper paddle-wheel complexes. 涉及双核铜桨轮配合物的金属-有机框架的超分子结构。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-12-15 Epub Date: 2013-11-30 DOI: 10.1107/S0108270113031429

Sundaramoorthy Gomathi, Packianathan Thomas Muthiah

{"title":"Supramolecular architecture of metal-organic frameworks involving dinuclear copper paddle-wheel complexes.","authors":"Sundaramoorthy Gomathi, Packianathan Thomas Muthiah","doi":"10.1107/S0108270113031429","DOIUrl":"https://doi.org/10.1107/S0108270113031429","url":null,"abstract":"The two centrosymmetric dinuclear copper paddle-wheel complexes tetrakis(μ-4-hydroxybenzoato-κ(2)O:O')bis[aquacopper(II)] dimethylformamide disolvate dihydrate, [Cu2(C7H5O3)4(H2O)2]·2C3H7NO·2H2O, (I), and tetrakis(μ-4-methoxybenzoato-κ(2)O:O')bis[(dimethylformamide-κO)copper(II)], [Cu2(C8H7O3)4(C3H7NO)2], (II), crystallize with half of the dinuclear paddle-wheel cage unit in the asymmetric unit and, in addition, complex (I) has one dimethylformamide (DMF) and one water solvent molecule in the asymmetric unit. In both (I) and (II), two Cu(II) ions are bridged by four syn,syn-η(1):η(1):μ carboxylate groups, showing a paddle-wheel cage-type structure with a square-pyramidal coordination geometry. The equatorial positions of (I) and (II) are occupied by the carboxylate groups of 4-hydroxy- and 4-methoxybenzoate ligands, and the axial positions are occupied by aqua and DMF ligands, respectively. The three-dimensional supramolecular metal-organic framework of (I) consists of three different R2(2)(20) and an R4(4)(36) ring motif formed via O-H···O and OW-HW···O hydrogen bonds. Complex (II) simply packs as molecular species.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 12","pages":"1498-502"},"PeriodicalIF":0.8,"publicationDate":"2013-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113031429","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31931579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

Powder diffraction: what's in a name? 粉末衍射:名字有什么关系?

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-12-15 Epub Date: 2013-11-08 DOI: 10.1107/S0108270113028503

Robert B Von Dreele

引用次数: 1

(OC-6-13)-difluoridooxidobis(propan-2-ol)(propan-2-olato)vanadium(V). （OC-6-13）-二氟氧基二（丙-2-醇）（丙-2-羟基）钒（V）。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-12-15 Epub Date: 2013-11-08 DOI: 10.1107/S0108270113029776

Julia Kohl, Dennis Wiedemann

引用次数: 1

An introduction to the special issue on interplay of crystallography, spectroscopy and theoretical methods for solving chemical problems. 介绍晶体学、光谱学和解决化学问题的理论方法的相互作用。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-12-15 Epub Date: 2013-11-30 DOI: 10.1107/S010827011303179X

Larry R Falvello, Alberto Albinati

引用次数: 0

Ru(II)-hydride-trop complexes: X-ray single-crystal determination and quantum-chemical calculations. Ru(II)-氢化物-异构配合物:x射线单晶测定和量子化学计算。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-12-15 Epub Date: 2013-11-08 DOI: 10.1107/S0108270113024505

Gustavo Santiso-Quinones, Rafael Rodriguez-Lugo, Vittorio Sacchetti, Hansjörg Grützmacher

{"title":"Ru(II)-hydride-trop complexes: X-ray single-crystal determination and quantum-chemical calculations.","authors":"Gustavo Santiso-Quinones, Rafael Rodriguez-Lugo, Vittorio Sacchetti, Hansjörg Grützmacher","doi":"10.1107/S0108270113024505","DOIUrl":"https://doi.org/10.1107/S0108270113024505","url":null,"abstract":"As part of our search for catalytically active Ru(II)-hydride complexes, we have synthesized and crystallographically characterized three different ruthenium species, namely dihydrido[(SR)-(10,11-η)-N-(pyridin-2-ylmethyl-κN)-5H-dibenzo[a,d]cyclohepten-5-amine](triphenylphosphane-κP)ruthenium(II) tetrahydrofuran monosolvate, [RuH2(C21H18N2)(C18H15P)]·C4H8O or (SR)-[Ru(II)(H)2{N-(pyridin-2-ylmethyl)tropNH}(PPh3)]·THF, (1), chlorido{(1SR,2RS)-N,N'-bis[(10,11-η)-5H-dibenzo[a,d]cyclohepten-5-amine]ethane-1,2-diamine-κ(2)N,N'}hydridoruthenium(II) dimethoxyethane hemisolvate, [RuClH(C32H28N2)]·0.5C4H10O2 or (1SR,2RS)-[Ru(II)(H)(Cl){tropNH(CH2)2HNtrop}]·DME, (2), and chlorido{(1SR,2RS)-N,N'-bis[(10,11-η)-5H-dibenzo[a,d]cyclohepten-5-amine]propane-1,3-diamine-κ(2)N,N'}hydridoruthenium(II), [RuClH(C33H30N2)] or (1SR,2RS)-[Ru(II)(H)(Cl){tropNH(CH2)3HNtrop}], (3), where trop is 5H-dibenzo[a,d]cycloheptene. In all three complexes, the Ru(II) center resides in an octahedral coordination environment. For (1)-(3), the hydride atoms were located in a difference Fourier map and were refined freely. In solution, the (1)H NMR spectra of all species show the presence of the hydride resonance. Comparison with quantum-chemical calculations reveals that the crystallographic data sets are plausible. In every case, the prediction is in very good agreement with the observed X-ray data. Not only the observed geometry is predicted well but also the Ru-H(hydride) bond lengths are reproduced remarkably well. Complexes (1) and (2) crystallized in the triclinic P1 space group, while (3) crystallized in the tetragonal space group I4(1)/a. For (3), there is disorder of the axial ligands producing two isomers (in a 98.7:1.3 ratio). Details of the synthesis, characterization, X-ray analysis, and theoretical calculations for complexes (1)-(3) are presented.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 12","pages":"1421-6"},"PeriodicalIF":0.8,"publicationDate":"2013-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113024505","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31932170","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

4-Oxo-N-phenyl-4H-chromene-2-carboxamide and of a new polymorph of 7-methoxy-4-oxo-N-p-tolyl-4H-chromene-2-carboxamide and its hemihydrate. 4-氧- n -苯基-4- h -铬-2-羧酰胺和7-甲氧基-4-氧- n -对-甲基-4- h -铬-2-羧酰胺及其半水合物的新多晶。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-12-15 Epub Date: 2013-11-13 DOI: 10.1107/S0108270113029727

Joana Reis, Alexandra Gaspar, Fernanda Borges, Ligia R Gomes, John Nicolson Low

引用次数: 4

Three-dimensional hydrogen-bonded assembly in 2,2'-disulfanylidene-5,5'-biimidazolidinylidene-4,4'-dione-dimethylformamide-water (3/2/4). 2,2′-二磺酰基-5,5′-双咪唑基-4,4′-二酮-二甲基甲酰胺-水的三维氢键组装(3/2/4)。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-12-15 Epub Date: 2013-11-21 DOI: 10.1107/S0108270113031521

De-Hong Wu

引用次数: 1

Tosylate salts of the anticancer drug lapatinib. 抗癌药物拉帕替尼的tosyate盐。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-12-15 Epub Date: 2013-11-08 DOI: 10.1107/S0108270113028965

K Ravikumar, B Sridhar, Jagadeesh Babu Nanubolu, A K S Bhujanga Rao, R Jyothiprasad

{"title":"Tosylate salts of the anticancer drug lapatinib.","authors":"K Ravikumar, B Sridhar, Jagadeesh Babu Nanubolu, A K S Bhujanga Rao, R Jyothiprasad","doi":"10.1107/S0108270113028965","DOIUrl":"https://doi.org/10.1107/S0108270113028965","url":null,"abstract":"Two tosylate salts of an anticancer drug lapatinib, viz. a monotosylate [systematic name: ({5-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)quinazolin-6-yl]furan-2-yl}methyl)[2-(methylsulfonyl)ethyl]azanium 4-methylbenzenesulfonate], C29H27ClFN4O4S(+)·C7H7O3S(-), (I), and a ditosylate [systematic name: 4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)-6-]5-({[2-(methylsulfonyl)ethyl]azaniumyl}methyl)furan-2-yl[quinazolin-1-ium bis(4-methylbenzenesulfonate)], C29H28ClFN4O4S(2+)·2C7H7O3S(-), (II), were obtained during crystallization attempts for polymorphism. In both structures, the lapatinib cation is in a distorted U-like conformation and the tosylate anion is clamped between the aniline N atom and methylamine N atom through N-H···O hydrogen bonds, forming an R2(2)(15) ring motif. The 4-anilinoquinazoline ring system is essentially planar in (I), while it is twisted in (II), controlled by an intramolecular C-H···N interaction. In (I), alternating cations and anions are linked by N-H···O hydrogen bonds into C2(2)(6) chains. These chains are linked by cations in a helical manner. The presence of the additional tosylate anion in (II) results in the formation of one-dimensional tapes of fused hydrogen-bonded rings through N-H···O and C-H···O interactions. These studies augment our understanding of the role of nonbonded interactions in the solid state, which is useful for correlation to the physicochemical properties of drug products.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 12","pages":"1516-23"},"PeriodicalIF":0.8,"publicationDate":"2013-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113028965","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31930943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4