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A comparative structural study of four para-sulphonato-calix-[4]-arene organic di- and triammonium cation complexes 四种对磺胺杯[4]芳烃有机二铵和三铵阳离子配合物的结构比较研究
Crystal Engineering Pub Date : 2003-09-01 DOI: 10.1016/j.cryseng.2003.11.003
E Da Silva , F Nouar , M Nierlich , B Rather , M.J Zaworotko , C Barbey , A Navaza , A.W Coleman
{"title":"A comparative structural study of four para-sulphonato-calix-[4]-arene organic di- and triammonium cation complexes","authors":"E Da Silva ,&nbsp;F Nouar ,&nbsp;M Nierlich ,&nbsp;B Rather ,&nbsp;M.J Zaworotko ,&nbsp;C Barbey ,&nbsp;A Navaza ,&nbsp;A.W Coleman","doi":"10.1016/j.cryseng.2003.11.003","DOIUrl":"10.1016/j.cryseng.2003.11.003","url":null,"abstract":"<div><p>The solid state structures of the complexes of <em>para</em><span>-sulphonato-calix-[4]-arene with putrescine<span>, cadaverine, </span></span><em>cis</em><span>-1,2-cyclohexanediamine and spermidine<span> have been determined. Di- or triammonium cations are included in the calix-[4]-arene molecular cavity and are held in place by hydrogen bonds and hydrophobic interactions. In two of the compounds, diammonium cations are present external to the cavity and are clathrated in tubes formed by the </span></span><em>para</em>-sulphonato-calix-[4]-arene network. All four structures show the classic bilayer “organic clay” packing arrangement of opposing <em>para</em>-sulphonato-calix-[4]-arene molecules, with either capsules for the linear diammonium cations, or slipped pairs for the bulky <em>cis</em>-cyclohexane diammonium and triammonium cations.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 3","pages":"Pages 123-135"},"PeriodicalIF":0.0,"publicationDate":"2003-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.cryseng.2003.11.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74421985","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: 24
Crystalline inclusion complexes on the basis of the mixed “gossypol–pyrazine” host 结晶包合物的基础上混合了“棉酚-吡嗪”主体
Crystal Engineering Pub Date : 2003-09-01 DOI: 10.1016/j.cryseng.2004.05.001
Samat A Talipov , Fatkhulla Kh Tadjimukhamedov , Juerg Hulliger , Bakhtiyar T Ibragimov , Abdurasul Yuldashev
{"title":"Crystalline inclusion complexes on the basis of the mixed “gossypol–pyrazine” host","authors":"Samat A Talipov ,&nbsp;Fatkhulla Kh Tadjimukhamedov ,&nbsp;Juerg Hulliger ,&nbsp;Bakhtiyar T Ibragimov ,&nbsp;Abdurasul Yuldashev","doi":"10.1016/j.cryseng.2004.05.001","DOIUrl":"10.1016/j.cryseng.2004.05.001","url":null,"abstract":"<div><p><span><span>Crystal engineering of gossypol using </span>pyrazine as a complexing agent led to the discovery of new families of crystalline inclusion complexes on the basis of a mixed “gossypol–pyrazine” host. Depending on the H-bonding ability of the solvent guest molecules, different types of </span>clathrates were formed. In these clathrates, pyrazine molecules incorporate gossypol molecules to relatively robust mixed host matrix through symmetrical H-bonds of the type O–H⋯N.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 3","pages":"Pages 137-144"},"PeriodicalIF":0.0,"publicationDate":"2003-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.cryseng.2004.05.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82125337","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: 8
Molecular co-crystals of 2,6-di-t-butyl-4-nitrophenol 2,6-二叔丁基-4-硝基苯酚的分子共晶
Crystal Engineering Pub Date : 2003-09-01 DOI: 10.1016/j.cryseng.2003.11.001
Daniel E Lynch , Ian McClenaghan
{"title":"Molecular co-crystals of 2,6-di-t-butyl-4-nitrophenol","authors":"Daniel E Lynch ,&nbsp;Ian McClenaghan","doi":"10.1016/j.cryseng.2003.11.001","DOIUrl":"10.1016/j.cryseng.2003.11.001","url":null,"abstract":"<div><p>The single-crystal structures of 2,6-di-<sup>t</sup><span>butyl-4-nitrophenol (dbpH), guanidinium 2,6-di-</span><sup>t</sup><span>butyl-4-nitrophenolate, piperidinium 2,6-di-</span><sup>t</sup>butyl-4-nitrophenolate, 1,8-diazabicyclo-(5,4,0)-undec-7-enium 2,6-di-<sup>t</sup>butyl-4-nitrophenolate and 4-(dimethylamino)pyridinium 2,6-di-<sup>t</sup><span>butyl-4-nitrophenolate are reported. The structure of dbpH is non-centrosymmetric and an ungraded powder sample exhibits five times the second-order nonlinear optical intensity of an ungraded urea sample when irradiated with infrared light. The four salt co-crystals all associate via hydrogen-bonding interactions to the phenolate oxygen atom while two of these also involve hydrogen-bonding associations to the nitro oxygen atoms. The presence of the 2,6-disubstituted </span><em>t</em>-butyl groups hinder the rotation of the plane of the associated base molecules to &gt;60° with respect to the plane of the phenolate ring, thus introducing limited controllability over the approach and association of these molecules.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 3","pages":"Pages 99-107"},"PeriodicalIF":0.0,"publicationDate":"2003-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.cryseng.2003.11.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72564322","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
Study of weak interactions in two 1,2-diaryl-1,2,3,4-tetrahydroisoquinoline derivatives: influence of “organic fluorine” in crystal packing 两种1,2-二芳基-1,2,3,4-四氢异喹啉衍生物的弱相互作用研究:“有机氟”在晶体填充中的影响
Crystal Engineering Pub Date : 2003-09-01 DOI: 10.1016/j.cryseng.2004.05.002
A.R Choudhury , K Nagarajan , T.N Guru Row
{"title":"Study of weak interactions in two 1,2-diaryl-1,2,3,4-tetrahydroisoquinoline derivatives: influence of “organic fluorine” in crystal packing","authors":"A.R Choudhury ,&nbsp;K Nagarajan ,&nbsp;T.N Guru Row","doi":"10.1016/j.cryseng.2004.05.002","DOIUrl":"10.1016/j.cryseng.2004.05.002","url":null,"abstract":"<div><p>The compounds 1-(2-fluorophenyl)-6,7-dimethoxy-2-phenyl-1,2,3,4-tetrahydroisoquinoline (<strong>1</strong>) and 5-(2-fluorophenyl)-6-phenyl-5,6,7,8-tetrahydro dioxolo[4,5-g]isoquinoline (<strong>2</strong>) have been studied via single crystal X-ray diffraction at 100.0(2) K. Compound <strong>1</strong> crystallizes in the space group <span><math><mtext>P</mtext><mtext>1</mtext><mtext>̄</mtext></math></span><span> with two molecules in the asymmetric unit (</span><em>Z</em>=4), whereas compound <strong>2</strong> crystallizes in the space group <em>P</em>2<sub>1</sub>/<em>n</em>. The two molecules of <strong>1</strong> in the asymmetric unit offer different modes of interactions via C–H…F and C–H…O resulting in altered molecular conformations. Compound <strong>2</strong> essentially packs via C–H…F interaction.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 3","pages":"Pages 145-152"},"PeriodicalIF":0.0,"publicationDate":"2003-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.cryseng.2004.05.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80122992","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: 5
Conformational comparisons between phenoxyacetic acid derivatives in adducts and those in the free form. Part 2 苯氧乙酸加合物与自由形态苯氧乙酸衍生物的构象比较。第2部分
Crystal Engineering Pub Date : 2003-09-01 DOI: 10.1016/j.cryseng.2003.11.002
Daniel E Lynch, John Barfield, James Frost, Richard Antrobus, Jayne Simmons
{"title":"Conformational comparisons between phenoxyacetic acid derivatives in adducts and those in the free form. Part 2","authors":"Daniel E Lynch,&nbsp;John Barfield,&nbsp;James Frost,&nbsp;Richard Antrobus,&nbsp;Jayne Simmons","doi":"10.1016/j.cryseng.2003.11.002","DOIUrl":"10.1016/j.cryseng.2003.11.002","url":null,"abstract":"<div><p>Nine molecular co-crystals containing 2,3-, 2,5-, 2,6- and (3,5-dichlorophenoxy)acetic acid have been prepared and studied using single-crystal X-ray diffraction techniques<span>. The free acid structure of (2,3-dichlorophenoxy)acetic acid is also reported. The bases used to prepare the adducts were 2-aminopyrimidine, 2-amino-2-thiazoline, 2-amino-5-chlorobenzoxazole and 4,4’-dipyridine. The conformations of the phenoxyacetic acid molecules were found in all but one case to be either synclinal (twisted) or antiperiplanar (planar). The one exception was a molecule of (2,6-dichlorophenoxy)acetic acid whose conformation was assigned as anticlinal. General comments are given about the conformational aspects of these and previously reported adducts of phenoxyacetic acid derivatives and how they compare to their free acid structures.</span></p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 3","pages":"Pages 109-122"},"PeriodicalIF":0.0,"publicationDate":"2003-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.cryseng.2003.11.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73618244","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: 8
Crystallographic studies on substituted m-terphenyls: identification of weak [CH3···I] interactions 取代间terphenyl的晶体学研究:弱[CH3···I]相互作用的鉴定
Crystal Engineering Pub Date : 2003-06-01 DOI: 10.1016/S1463-0184(03)00069-8
Diane A. Dickie , Deepa Abeysekera , Iain D. McKenzie , Hilary A. Jenkins , Jason A.C. Clyburne
{"title":"Crystallographic studies on substituted m-terphenyls: identification of weak [CH3···I] interactions","authors":"Diane A. Dickie ,&nbsp;Deepa Abeysekera ,&nbsp;Iain D. McKenzie ,&nbsp;Hilary A. Jenkins ,&nbsp;Jason A.C. Clyburne","doi":"10.1016/S1463-0184(03)00069-8","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00069-8","url":null,"abstract":"<div><p>Crystallographic studies of 2,6-bis(2,4,6-trimethylphenyl)-4-methyliodobenzene <strong>1</strong> and 2,6-diphenyl-4-methyliodobenzene <strong>2</strong> were performed and in both cases [CH<sub>3</sub><span>···I] interactions were identified. Theoretical calculation of the dipole moment of </span><strong>1</strong> and the partial charges of the iodine and methyl hydrogens were performed. These charges, although small, suggest that they are large enough to encourage the formation of weak dipole-dipole interactions in the absence of other stabilizing forces</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 2","pages":"Pages 79-86"},"PeriodicalIF":0.0,"publicationDate":"2003-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00069-8","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91697375","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
Crystallographic studies on substituted m-terphenyls: identification of weak [CH3···I] interactions 取代间terphenyl的晶体学研究:弱[CH3···I]相互作用的鉴定
Crystal Engineering Pub Date : 2003-06-01 DOI: 10.1016/S1463-0184(03)00069-8
D. Dickie, Deepa Abeysekera, I. McKenzie, H. Jenkins, J. Clyburne
{"title":"Crystallographic studies on substituted m-terphenyls: identification of weak [CH3···I] interactions","authors":"D. Dickie, Deepa Abeysekera, I. McKenzie, H. Jenkins, J. Clyburne","doi":"10.1016/S1463-0184(03)00069-8","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00069-8","url":null,"abstract":"","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"27 1","pages":"79-86"},"PeriodicalIF":0.0,"publicationDate":"2003-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78724918","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
C-halogen…π interactions in proteins: a database study c -卤素π在蛋白质中的相互作用:一个数据库研究
Crystal Engineering Pub Date : 2003-06-01 DOI: 10.1016/S1463-0184(03)00068-6
Ishu Saraogi, V. G. Vijay, Soma Das, K. Sekar, T. Row
{"title":"C-halogen…π interactions in proteins: a database study","authors":"Ishu Saraogi, V. G. Vijay, Soma Das, K. Sekar, T. Row","doi":"10.1016/S1463-0184(03)00068-6","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00068-6","url":null,"abstract":"","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"57 1","pages":"69-77"},"PeriodicalIF":0.0,"publicationDate":"2003-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73082382","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: 69
C–halogen…π interactions in proteins: a database study c -卤素π在蛋白质中的相互作用:一个数据库研究
Crystal Engineering Pub Date : 2003-06-01 DOI: 10.1016/S1463-0184(03)00068-6
Ishu Saraogi , V.G. Vijay , Soma Das , K. Sekar , T.N. Guru Row
{"title":"C–halogen…π interactions in proteins: a database study","authors":"Ishu Saraogi ,&nbsp;V.G. Vijay ,&nbsp;Soma Das ,&nbsp;K. Sekar ,&nbsp;T.N. Guru Row","doi":"10.1016/S1463-0184(03)00068-6","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00068-6","url":null,"abstract":"<div><p>A Protein Data Bank (PDB) study was undertaken to investigate the role of C–X…π interactions (X=F, Cl, Br, I) in protein structures. From this analysis, it is evident that the propensity for the formation of C–X…π interactions is higher in case of fluorine than in other halogens. These results compare well with the recently reported C–X…π interactions in small molecules and depict the orientational dependence of these interactions.</p></div>","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"6 2","pages":"Pages 69-77"},"PeriodicalIF":0.0,"publicationDate":"2003-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1463-0184(03)00068-6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91697743","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: 69
Hydrogen bonding patterns and crystal packing in azobenzene-carboxylic acids 偶氮苯-羧酸中的氢键模式和晶体堆积
Crystal Engineering Pub Date : 2003-06-01 DOI: 10.1016/S1463-0184(03)00070-4
R. Centore, A. Tuzi
{"title":"Hydrogen bonding patterns and crystal packing in azobenzene-carboxylic acids","authors":"R. Centore, A. Tuzi","doi":"10.1016/S1463-0184(03)00070-4","DOIUrl":"https://doi.org/10.1016/S1463-0184(03)00070-4","url":null,"abstract":"","PeriodicalId":10766,"journal":{"name":"Crystal Engineering","volume":"8 1","pages":"87-97"},"PeriodicalIF":0.0,"publicationDate":"2003-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88454968","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: 7
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