The Open Crystallography Journal最新文献

{"title":"Crystal Structure, Aromatic Character and AM1 Calculations of 2-(N’-Benzylidenehydrazino)-4-trifluoromethyl-pyrimidine and 2-(N’-2-Methylbenzylidenehydrazino)-5-methyl-4-trifluoromethyl-pyrimidine","authors":"S. S. Amaral, P. T. Campos, Josiane M. dos Santos, L. S. Fernandes, M. Martins, H. Bonacorso, N. Zanatta","doi":"10.2174/1874846501003010059","DOIUrl":"https://doi.org/10.2174/1874846501003010059","url":null,"abstract":"The structure of two novel 2-(N'-benzylidenehydrazino)-4-trifluoromethyl-pyrimidines has been determined by X-ray crystallography and their energy-minimized structures were stablished by molecular orbital calculations (AM1) by means of comparison. Additionally, the bond lengths of the compounds were analyzed in order to verify the occurance of electronic resonance. Bond lengths and bond angles in the pyrimidine ring and the benzylidene portion compare well with those found in similar compounds. 2-(N'-benzylidenehydrazino)-4-trifluoromethyl-pyrimidine, crystallized in the triclinic space group P-1 solvated with a molecule of water, while 2-(N'-2-methyl-benzylidenehydrazino)-5-methyl-4- trifluoromethyl-pyrimidine crystallized in the tetragonal space group P41. The azomethine moieties showed a trans-planar conformation. The energy-minimized structures of both compounds are in good agreement with their X-ray crystal structures. Nevertheless, a significant difference between calculated and experimental data regarding to the ring planarity was observed due to relevant intermolecular interactions in the real structures. Finally, aromaticities of both pyrimidines and phenyl rings were determined using HOMA calculations.","PeriodicalId":23072,"journal":{"name":"The Open Crystallography Journal","volume":"13 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2010-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78836612","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}

{"title":"Dinuclear Gold(III) Complexes as Potential Anticancer Agents: Structure, Reactivity and Biological Profile of a Series of Gold(III) Oxo-Bridged Derivatives~!2009-12-08~!2010-01-15~!2010-03-25~!","authors":"C. Gabbiani, A. Guerri, M. Cinellu, L. Messori","doi":"10.2174/1874846501003020029","DOIUrl":"https://doi.org/10.2174/1874846501003020029","url":null,"abstract":"Six homologous gold(III) dinuclear oxo-bridged complexes, of the type [(bipy)Au(μ-O)2Au(bipy)][PF6]2, bearing variously substituted 2,2’-bipyridine ligands (bipy = 2,2’-bipyridine, 4,4’-di-tert-butyl-, 6-methyl-, 6-neopentyl-, 6-o-xylyland 6,6’-dimethyl-2,2’-bipyridine), here called Auoxos, were prepared, characterised and recently tested as potential anticancer agents. Crystal structures were obtained for five members of the series that allowed us to perform detailed comparative analyses. Interestingly, the various Auoxos showed an acceptable stability profile in buffer solution and turned out to manifest outstanding antitumor properties in vitro. In particular, one member of this family, Auoxo6 (bipy = 6,6’-dimethyl-2,2’-bipyridine), produced more selective and far greater antiproliferative effects than all other tested Auoxos, qualifying itself as the best “drug candidate”. In turn, COMPARE analysis of the cytotoxicity profiles of five Auoxos, toward an established panel of thirty-six human tumor cell lines, revealed important mechanistic differences; a number of likely biomolecular targets could thus be proposed such as HDAC and PKC. Biophysical studies revealed markedly different modes of interaction with calf thymus DNA for two representative Auoxo compounds. In addition, a peculiar reactivity with model proteins was documented on the ground of spectrophotometric and ESI MS data, most likely as the result of redox processes. In view of the several experimental evidences gathered so far, it can be stated that Auoxos constitute a novel family of promising cytotoxic gold compounds with an innovative mechanism of action that merit a more extensive pharmacological evaluation.","PeriodicalId":23072,"journal":{"name":"The Open Crystallography Journal","volume":"29 1","pages":"29-40"},"PeriodicalIF":0.0,"publicationDate":"2010-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81466506","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}

{"title":"Hot Topic: [Recent Advances in the Field of Metal Based Drugs: From Structural Studies, Towards Biological Properties, And Innovative Strategies For Drug Delivery (Guest Editor: Renzo Cini)]","authors":"Renzo Renzo","doi":"10.2174/1874846501003010014","DOIUrl":"https://doi.org/10.2174/1874846501003010014","url":null,"abstract":"","PeriodicalId":23072,"journal":{"name":"The Open Crystallography Journal","volume":"29 1","pages":"14-53"},"PeriodicalIF":0.0,"publicationDate":"2010-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86992840","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}

{"title":"Synthesis, Crystal Structure and Spectroscopic Studies of 1-(p- Bromphenyl)-3,5 Diphenylformazan~!2010-01-08~!2010-02-04~!2010-03-26~!","authors":"T. Tunç, L. Yıldırım","doi":"10.2174/1874846501003010054","DOIUrl":"https://doi.org/10.2174/1874846501003010054","url":null,"abstract":"In this study, novel 1-substituted-phenyl-3,5-diphenylformazans were synhesized with –Br group at p-positions. Their structures were elucidated by elemental analyses, UV–vis and IR spectroscopy and X-ray single crystal structure determination. Their UV–vis spectra indicated that their λmax showed a shift amount of which was dependent upon the position of the substituent on the ring. The title compound, 1-(p-bromphenyl)-3,5 diphenylformazan, crystallizes in the orthorombic P bca space group, with a=7.9526(9)Å, b=18.611(2) Å, c=23.099(2) Å. The final cycle of refinement was converged to R = 0.0703. The big part of the molecule is coplanar. The molecular conformation is maintained by an intramolecular N-HN hydrogen bond. Keywords: Formazan, X-ray, organic compound, crystal\u2029structure.\u2029\u2029 INTRODUCTION Formazans are compounds containing the characteristic azohydrazone group (-N=N-C=N-NH-), which is a good carrier of π -bonding and chelating properties. They are widely used as dyes, as ligands in complex formation reactions, and as analytical reagents, where their deep colour makes them good indicators of redox reactions [1, 2]. Formazans form salts and complexes with several metal ions, and especially the transition metal ions. Their derivatives with electron donating and withdrawing group attached to 1,3,5phenyl ring were synthesized and the effects of substituents on the absorption λmax values were examined. They are also biologically active and there is much interest in their biological applications [3]. Various 1 and 3-substituted formazans were synthesized and, the effect of substituents evaluated by using UV-vis and IR spectra [4, 5]. The biological activity of formazan makes the knowledge of its oxidation potentials and possible mechanisms very important. In the present study, a noval formazan complex with substituent on 1-phenyl ring has been synthesized and its structure was determined using the X-ray diffraction method and characterized with spectroscopic techniques. The structure of formazan complex molecule is given in Fig. (1). MATERIALS AND METHODOLOGY General Procedures and Materials All starting reagents and solvents were purchased from Merck, Sigma-Aldrich Chemical Co. and used without further purification. IR spectrum was recorded on a MATTSON 1000 FT-IR spectrophotometer with range 4000–625 cm *Address correspondence to this author at the Science Education Department, Faculty of Education, Aksaray University, Aksaray, Turkey; Tel: +90 506 5057102; Fax: +90 382 2801180; E-mail: tctunc@gmail.com using KBr pellets. Absorption spectra were obtained with UNICAM UV2-100 UV–vis spectrophotometer using 1 cm quartz cells in 10 mol l methanol in the range of 192.2– 600 nm. Elemental analyses for (C, H, N) were performed using a LECO CHNS 932 elemental analyzer. Fig. (1). Chemical diagram of 1-(p-bromphenyl)-3,5 diphenylformazan. Synthesis of 1-(p-Bromphenyl)-3,5 Diphenylformazan For the synthesis, dissolved Benzaldehyde (2.12 g, 0.02 mol) in 12","PeriodicalId":23072,"journal":{"name":"The Open Crystallography Journal","volume":"14 1","pages":"54-58"},"PeriodicalIF":0.0,"publicationDate":"2010-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75263415","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}

{"title":"EDITORIAL: Recent Advances in the Field of Metal Based Drugs: from Structural Studies, Towards Biological Properties, and Innovative Strategies for Drug Delivery","authors":"R. Cini","doi":"10.2174/1874846501003020014","DOIUrl":"https://doi.org/10.2174/1874846501003020014","url":null,"abstract":"The rationale is that a deep knowledge of crystal and molecular structures is fundamental for the development of metal based drugs, for understanding their mechanism of action and for designing suitable materials for efficiently administering the drugs themselves. X-ray crystallography represents the main way for gathering accurate structural information. Thus, inviting authors, reviewers, editors and publishers to take care of the enormous pool of information that can be obtained from X-ray structures is a duty that crystallography oriented journals should cultivate with tireless efforts.","PeriodicalId":23072,"journal":{"name":"The Open Crystallography Journal","volume":"3 1","pages":"14-15"},"PeriodicalIF":0.0,"publicationDate":"2010-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78333881","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}

{"title":"Thiosemicarbazone Metal Complexes: From Structure to Activity~!2009-12-08~!2010-01-13~!2010-03-25~!","authors":"G. Pelosi","doi":"10.2174/1874846501003020016","DOIUrl":"https://doi.org/10.2174/1874846501003020016","url":null,"abstract":"","PeriodicalId":23072,"journal":{"name":"The Open Crystallography Journal","volume":"17 1","pages":"16-28"},"PeriodicalIF":0.0,"publicationDate":"2010-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73482005","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}

{"title":"Metal-Oxicam Coordination Compounds: Structure, Biological Activity and Strategies for Administration~!2009-12-08~!2010-01-14~!2010-03-25~!","authors":"G. Tamasi","doi":"10.2174/1874846501003020041","DOIUrl":"https://doi.org/10.2174/1874846501003020041","url":null,"abstract":"","PeriodicalId":23072,"journal":{"name":"The Open Crystallography Journal","volume":"28 1","pages":"41-53"},"PeriodicalIF":0.0,"publicationDate":"2010-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88090059","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}

{"title":"Dinuclear Gold(III) Complexes as Potential Anticancer Agents: Structure, Reactivity and Biological Profile of a Series of Gold(III) Oxo-BridgedDerivatives","authors":"C. Gabbiani, A. Guerri, M. Cinellu, L. Messori","doi":"10.2174/1874846501003010029","DOIUrl":"https://doi.org/10.2174/1874846501003010029","url":null,"abstract":"Six homologous gold(III) dinuclear oxo-bridged complexes, of the type ((bipy nR )Au(µ-O) 2 Au(bipy nR ))(PF 6 ) 2 , bearing variously substituted 2,2'-bipyridine ligands (bipy nR = 2,2'-bipyridine, 4,4'-di-tert-butyl-, 6-methyl-, 6-neopentyl-, 6-o-xylyl- and 6,6'-dimethyl-2,2'-bipyridine), here called Auoxos, were prepared, characterised and recently tested as potential anticancer agents. Crystal structures were obtained for five members of the series that allowed us to perform detailed comparative analyses. Interestingly, the various Auoxos showed an acceptable stability profile in buffer solution and turned out to manifest outstanding antitumor properties in vitro. In particular, one member of this family, Auoxo6 (bipy nR = 6,6'-dimethyl-2,2'-bipyridine), produced more selective and far greater antiproliferative effects than all other tested Auoxos, qualifying itself as the best \"drug candidate\". In turn, COMPARE analysis of the cytotoxicity profiles of five Auoxos, toward an established panel of thirty-six human tumor cell lines, revealed important mechanistic differences; a number of likely biomolecular targets could thus be proposed such as HDAC and PKC. Biophysical studies revealed markedly different modes of interaction with calf thymus DNA for two representative Auoxo compounds. In addition, a peculiar reactivity with model proteins was documented on the ground of spectrophotometric and ESI MS data, most likely as the result of redox processes. In view of the several experimental evidences gathered so far, it can be stated that Auoxos constitute a novel family of promising cytotoxic gold compounds with an innovative mechanism of action that merit a more extensive pharmacological evaluation.","PeriodicalId":23072,"journal":{"name":"The Open Crystallography Journal","volume":"78 1","pages":"29-40"},"PeriodicalIF":0.0,"publicationDate":"2010-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72638811","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}

{"title":"Effect of Free Water Molecules on the Structure of Mg-ATPDipyridylamine and Overview on Selected Metal-Adenosine Triphosphate Structures in Model Compounds and in Enzymes~!2009-08-29~!2009-12-08~!2010-02-08~!","authors":"G. Tamasi, F. Berrettini, M. Hursthouse, R. Cini","doi":"10.2174/1874846501003010001","DOIUrl":"https://doi.org/10.2174/1874846501003010001","url":null,"abstract":"","PeriodicalId":23072,"journal":{"name":"The Open Crystallography Journal","volume":"6 1","pages":"1-13"},"PeriodicalIF":0.0,"publicationDate":"2010-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73033858","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}

{"title":"A Novel Copper Complex with Multibridging Coordination Mode: Synthesis, Structure, Luminescent and Magnetic Properties","authors":"He-lin Niu, Jingguang Chenb, Ju-zhou Zhang, Wei Caoa, Qianwang Chen","doi":"10.2174/1874846500902010015","DOIUrl":"https://doi.org/10.2174/1874846500902010015","url":null,"abstract":"A novel three-dimensional (3D) metal-organic framework (MOF), (Cu5(C10H7N2O2)4(N3)2(SO4)2)n (1), was constructed by a hydrothermal process at 160 o C. The complex 1 exhibits strong emission at 396 nm in solid state. Importantly, the variable-temperature magnetic susceptibility study indicates that there exists strong antiferromagnetic interactions between the copper atoms with C = 0.87 cm 3 mol -1 K and � = -320.2 K.","PeriodicalId":23072,"journal":{"name":"The Open Crystallography Journal","volume":"37 1","pages":"15-18"},"PeriodicalIF":0.0,"publicationDate":"2009-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78446995","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}