Acta crystallographica. Section E, Structure reports online最新文献_第3页

Crystal structure of methyl 2-(2H-1,3-benzodioxol-5-yl)-7,9-di-bromo-8-oxo-1-oxa-spiro-[4.5]deca-2,6,9-triene-3-car-boxyl-ate. 甲基2-(2h -1,3-苯二酚-5-基)-7,9-二溴-8-氧-1-氧-螺-[4.5]十-2,6,9-三烯-3-羧基酸酯的晶体结构。

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Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-21 eCollection Date: 2014-12-01 DOI: 10.1107/S1600536814024763

Lucimara Julio Martins, Deborah de Alencar Simoni, Ricardo Aparicio, Fernando Coelho

{"title":"Crystal structure of methyl 2-(2H-1,3-benzodioxol-5-yl)-7,9-di-bromo-8-oxo-1-oxa-spiro-[4.5]deca-2,6,9-triene-3-car-boxyl-ate.","authors":"Lucimara Julio Martins, Deborah de Alencar Simoni, Ricardo Aparicio, Fernando Coelho","doi":"10.1107/S1600536814024763","DOIUrl":"https://doi.org/10.1107/S1600536814024763","url":null,"abstract":"The title compound, C18H12Br2O6, was synthesized from Morita-Baylis-Hillman adducts. It incorporates the bromin-ated spiro-hexa-dienone moiety typically exhibited by compounds of this class that exhibit biological activity. Both the brominated cyclo-hexa-dienone and the central five-membered rings are nearly planar (r.m.s. deviations of 0.044 and 0.016 Å, respectively), being almost perpendicularly oriented [inter-planar angle = 89.47 (5)°]. With respect to the central five-membered ring, the brominated cyclo-hexa-dienone ring, the benzodioxol ring and the carboxyl-ate fragment make C-O-C-C, O-C-C-C and C-C-C-O dihedral angles of -122.11 (8), -27.20 (11) and -8.40 (12)°, respectively. An intra-molecular C-H⋯O hydrogen bond occurs. In the crystal, mol-ecules are linked by non-classical C-H⋯O and C-H⋯Br hydrogen bonds resulting in a molecular packing in which the brominated rings are in a head-to-head orientation, forming well marked planes parallel to the b axis. ","PeriodicalId":7117,"journal":{"name":"Acta crystallographica. Section E, Structure reports online","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2014-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S1600536814024763","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"32945117","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Crystal structure of 2-phenyl-ethyl-amin-ium 4-nitro-phenolate monohydrate. 2-苯基乙基胺- 4-硝基苯酚一水合物的晶体结构。

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Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-21 eCollection Date: 2014-12-01 DOI: 10.1107/S1600536814025318

N Swarna Sowmya, S Sampathkrishnan, S Sudhahar, R Mohan Kumar, G Chakkaravarthi

引用次数: 2

Crystal structure of ethyl (6-hy-droxy-1-benzo-furan-3-yl)acetate sesquihydrate. 半水合(6-羟基-1-苯并呋喃-3-基)乙酸乙酯的晶体结构。

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Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-21 eCollection Date: 2014-12-01 DOI: 10.1107/S1600536814024349

G Krishnaswamy, P A Suchetan, S Sreenivasa, S Naveen, N K Lokanath, D B Aruna Kumar

引用次数: 0

Crystal structure of piperidinium 4-nitro-phenolate. 硝基苯酚胡椒啶的晶体结构。

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Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-21 eCollection Date: 2014-12-01 DOI: 10.1107/S1600536814025306

N Swarna Sowmya, S Sampathkrishnan, S Sudhahar, G Chakkaravarthi, R Mohan Kumar

引用次数: 2

Crystal structure of (1S,2R,6R,7R,8S,12S)-4,10,17-triphenyl-15-thia-4,10-diaza-penta-cyclo[5.5.5.0(1,16).0(2,6).0(8,12)]hepta-deca-13,16-diene-3,5,9,11-tetrone p-xylene hemisolvate. (1S,2R,6R,7R,8S,12S)-4,10,17-三苯基-15-硫-4,10-重氮-五环[5.5.5.0(1,16).0(2,6).0(8,12)]七-十二-13,16-二烯-3,5,9,11-四酮对二甲苯半聚酸盐的晶体结构。

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Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-21 eCollection Date: 2014-12-01 DOI: 10.1107/S1600536814025094

Wayland E Noland, Neil J Kroll, Matthew P Huisenga, Ruixian A Yue, Simon B Lang, Nathan D Klein, Kenneth J Tritch

引用次数: 1

Crystal structure of 1-methyl-4-methyl-sulfanyl-1H-pyrazolo-[3,4-d]pyrimidine. 1-甲基-4-甲基-巯基- 1h -吡唑啉-[3,4-d]嘧啶的晶体结构。

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Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-21 eCollection Date: 2014-12-01 DOI: 10.1107/S1600536814025239

Mohammed El Fal, Youssef Ramli, El Mokhtar Essassi, Mohamed Saadi, Lahcen El Ammari

引用次数: 2

Crystal structure of tetra-aqua-(5,5'-dimethyl-2,2'-bipyridyl-κ(2) N,N')iron(II) sulfate. 四水-(5,5'-二甲基-2,2'-联吡啶基-κ(2) N,N')硫酸盐铁的晶体结构

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Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-21 eCollection Date: 2014-12-01 DOI: 10.1107/S1600536814024982

Yamine Belamri, Fatima Setifi, Bojana M Francuski, Sladjana B Novaković, Setifi Zouaoui

{"title":"Crystal structure of tetra-aqua-(5,5'-dimethyl-2,2'-bipyridyl-κ(2) N,N')iron(II) sulfate.","authors":"Yamine Belamri, Fatima Setifi, Bojana M Francuski, Sladjana B Novaković, Setifi Zouaoui","doi":"10.1107/S1600536814024982","DOIUrl":"https://doi.org/10.1107/S1600536814024982","url":null,"abstract":"In the title compound, [Fe(C12H12N2)(H2O)4]SO4, the central Fe(II) ion is coordinated by two N atoms from the 5,5'-dimethyl-2,2'-bi-pyridine ligand and four water O atoms in a distorted octa-hedral geometry. The Fe-O coordination bond lengths vary from 2.080 (3) to 2.110 (3) Å, while the two Fe-N coordination bonds have practically identical lengths [2.175 (3) and 2.177 (3) Å]. The chelating N-Fe-N angle of 75.6 (1)° shows the largest deviation from an ideal octa-hedral geometry; the other coordination angles deviate from ideal values by 0.1 (1) to 9.1 (1)°. O-H⋯O hydrogen bonding between the four aqua ligands of the cationic complex and four O-atom acceptors of the anion leads to the formation of layers parallel to the ab plane. Neighbouring layers further inter-act by means of C-H⋯O and π-π inter-actions involving the laterally positioned bi-pyridine rings. The perpen-dicular distance between π-π inter-acting rings is 3.365 (2) Å, with a centroid-centroid distance of 3.702 (3) Å. ","PeriodicalId":7117,"journal":{"name":"Acta crystallographica. Section E, Structure reports online","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2014-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S1600536814024982","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"32943830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4

About the polymorphism of [Li(C4H8O)3]I: crystal structures of trigonal and tetra-gonal polymorphs. 关于[Li(c4h80)3]的多晶型:三角形和四边形多晶型的晶体结构。

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Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-21 eCollection Date: 2014-12-01 DOI: 10.1107/S160053681402529X

Stefanie Gärtner, Tobias Gärtner, Ruth-Maria Gschwind, Nikolaus Korber

{"title":"About the polymorphism of [Li(C4H8O)3]I: crystal structures of trigonal and tetra-gonal polymorphs.","authors":"Stefanie Gärtner, Tobias Gärtner, Ruth-Maria Gschwind, Nikolaus Korber","doi":"10.1107/S160053681402529X","DOIUrl":"https://doi.org/10.1107/S160053681402529X","url":null,"abstract":"Two new trigonal and tetra-gonal polymorphs of the title compound, iodido-tris-(tetra-hydro-furan-κO)lithium, are presented, which both include the isolated ion pair Li(THF)3 (+)·I(-). One Li-I ion contact and three tetra-hydro-furan (THF) mol-ecules complete the tetra-hedral coordination of the lithium cation. The three-dimensional arrangement in the two polymorphs differs notably. In the trigonal structure, the ion pair is located on a threefold rotation axis of space group P-3 and only one THF mol-ecule is present in the asymmetric unit. In the crystal, strands of ion pairs parallel to [001] are observed with an eclipsed conformation of the THF mol-ecules relative to the Li⋯I axis of two adjacent ion pairs. In contrast, the tetra-gonal polymorph shows a much larger unit cell in which all atoms are located on general positions of the space group I41 cd. The resulting three-dimensional arrangement shows helical chains of ion pairs parallel to [001]. Apart from van der Waals contacts, no remarkable inter-molecular forces are present between the isolated ion pairs in both structures. ","PeriodicalId":7117,"journal":{"name":"Acta crystallographica. Section E, Structure reports online","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2014-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S160053681402529X","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"32946962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure of 3-[({2-[bis-(2-hy-droxy-benz-yl)amino]-eth-yl}(2-hy-droxy-benz-yl)amino)-meth-yl]-2-hydroxy-5-methyl-benzaldehyde. 3-[（{2-[双-（2-羟基-苯氧基）氨基]-乙基}（2-羟基-3-苯氧基氨基）-甲基]-2-羟基-5-甲基苯甲醛的晶体结构。

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Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-21 eCollection Date: 2014-12-01 DOI: 10.1107/S1600536814024465

Alexandra S Fonseca, Adailton J Bortoluzzi

{"title":"Crystal structure of 3-[({2-[bis-(2-hy-droxy-benz-yl)amino]-eth-yl}(2-hy-droxy-benz-yl)amino)-meth-yl]-2-hydroxy-5-methyl-benzaldehyde.","authors":"Alexandra S Fonseca, Adailton J Bortoluzzi","doi":"10.1107/S1600536814024465","DOIUrl":"10.1107/S1600536814024465","url":null,"abstract":"The non-symmetric title mol-ecule, C32H34N2O5, is based on a tetra-substituted ethyl-enedi-amine backbone. The mol-ecular structure consists of three hy-droxy-benzyl groups and one 2-hy-droxy-5-methyl-benzaldehyde group bonded to the N atoms of the di-amine unit. The ethyl-enedi-amine skeleton shows a regular extended conformation, while the spatial orientation of the phenol arms is governed by hydrogen bonds. In the 2-hy-droxy-5-methyl-benzaldehyde group, an intra-molecular S(6) O-H⋯O hydrogen bond is observed between the alcohol and aldehyde functions, and the neighbouring phenol arm participates in an intra-molecular S(6) O-H⋯N hydrogen bond. The third phenol group is involved in a bifurcated intra-molecular hydrogen bond with graph-set notation S(6) for O-H⋯N and O-H⋯O intra-molecular hydrogen bonds between neighbouring amine and phenol arms, respectively. Finally, the fourth phenol group acts as an acceptor in a bifurcated intra-molecular hydrogen bond and also acts as donor in an inter-molecular hydrogen bond, which connects inversion-related mol-ecules into dimers with R 4 (4)(8) ring motifs. ","PeriodicalId":7117,"journal":{"name":"Acta crystallographica. Section E, Structure reports online","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2014-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S1600536814024465","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"32946964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure of di-μ-iodido-bis-[(dimethyl sulfoxide-κO)(tri-phenyl-phosphane-κP)copper(I)]. 二μ碘二-[(二甲基亚砜-κ o)(三苯基膦-κ p)铜(I)]的晶体结构。

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Acta crystallographica. Section E, Structure reports online Pub Date : 2014-11-21 eCollection Date: 2014-12-01 DOI: 10.1107/S1600536814025203

Rodolphe Kinghat, Michael Knorr, Yoann Rousselin, Marek M Kubicki

引用次数: 0