Acta crystallographica. Section C, Crystal structure communications最新文献_第8页

Supramolecular architectures of N-acetyl-L-proline monohydrate and N-benzyl-L-proline. 一水合n -乙酰- l-脯氨酸和n -苄基- l-脯氨酸的超分子结构。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-05 DOI: 10.1107/S010827011302581X

P Rajalakshmi, N Srinivasan, R V Krishnakumar, Ibrahim Abdul Razak, Mohd Mustaqim Rosli

{"title":"Supramolecular architectures of N-acetyl-L-proline monohydrate and N-benzyl-L-proline.","authors":"P Rajalakshmi, N Srinivasan, R V Krishnakumar, Ibrahim Abdul Razak, Mohd Mustaqim Rosli","doi":"10.1107/S010827011302581X","DOIUrl":"https://doi.org/10.1107/S010827011302581X","url":null,"abstract":"The title compounds, N-acetyl-L-proline monohydrate, C7H11NO3·H2O, (I), and N-benzyl-L-proline, C12H15NO2, (II), crystallize in the monoclinic space group P21 with Z' = 1 and Z' = 2, respectively. The conformation of C(γ) with respect to the carboxylic acid group in (I) is C(γ)-exo or UP pucker, with the pyrrolidine ring twisted, while in (II), it is C(γ)-endo or DOWN, with the pyrrolidine ring assuming an envelope conformation. The crystal packing interactions in (I) are composed of two substructures, one characterized by an R6(6)(24) motif through O-H...O hydrogen bonds and the other by an R4(4)(23) ring through C-H...O interactions. In (II), the crystal packing interactions consist of N-H...O and C-H...O hydrogen bonds. Proline (Pro) exists in its neutral form in (I) and is zwitterionic in (II). This difference in the ionization states of Pro is manifested through the absence of N-H...O and presence of O-H...O interactions in (I), and the presence of N-H...O and absence of O-H...O hydrogen bonds in (II). While C-H...O interactions are present in both (I) and (II), the geometry of the synthons formed by them and their mode of participation in intermolecular interactions is different. Though the title compounds differ significantly in terms of modifications in the Pro skeleton, the differences in their supramolecular structures may also be viewed as a result of the molecular recognition facilitated by the presence of a solvent water molecule in (I) and the zwitterionic state of the amino acid in (II). ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1390-6"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S010827011302581X","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31832702","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: 5

Enantiotropically related polymorphs of gaboxadol hydrochloride. 盐酸加博沙多的对映性相关多态性。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-19 DOI: 10.1107/S0108270113025961

Heidi Lopez de Diego, Vishal Koradia, Andrew D Bond

{"title":"Enantiotropically related polymorphs of gaboxadol hydrochloride.","authors":"Heidi Lopez de Diego, Vishal Koradia, Andrew D Bond","doi":"10.1107/S0108270113025961","DOIUrl":"https://doi.org/10.1107/S0108270113025961","url":null,"abstract":"Gaboxadol hydrochloride, also known as THIP hydrochloride (systematic name: 3-hydroxy-4,5,6,7-tetrahydro-1,2-oxazolo[5,4-c]pyridin-6-ium chloride), C6H9N2O2(+)·Cl(-), exists as two enantiotropically related polymorphs. Transformation between the polymorphs occurs in a single-crystal-to-single-crystal manner at 221 K, and the enthalpy of transformation from the high-temperature form to the low-temperature form is -0.7 kJ mol(-1). Single-crystal structures have been determined at 298 and 220 K. At 298 K, the structure is triclinic (space group P overline 1), with two formula units in the crystallographic asymmetric unit. At 220 K, the structure is monoclinic (space group I2/a), with one formula unit in the asymmetric unit. The structures contain identical hydrogen-bonded layers and the transformation between the polymorphs corresponds to a shift of adjacent layers relative to each other. The transformation is shown to be reversible by differential scanning calorimetry and variable-temperature powder X-ray diffraction.","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1234-7"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113025961","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31833523","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: 1

The layered structure of poly[[hexaaqua(μ4-benzene-1,2,4,5-tetracarboxylato)dicopper(II)] tetrahydrate]. 聚[[六水(μ4-苯-1,2,4,5-四羧基)二铜]四水合物]的层状结构。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-12 DOI: 10.1107/S0108270113026620

Patricio Cancino, Evgenia Spodine, Verónica Paredes-García, Diego Venegas-Yazigi, Andrés Vega

引用次数: 3

Multiple anion...π interactions in tris(1,10-phenanthroline-κ(2)N,N')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate. 多阴离子……三(1,10-菲罗啉-κ(2)N,N')铁(II)双[1,1,3,3-四氰-2-(2-羟乙基)丙烯]一水合物的π相互作用

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-12 DOI: 10.1107/S0108270113027108

Zouaoui Setifi, Konstantin V Domasevitch, Fatima Setifi, Pavel Mach, Seik Weng Ng, Vaclav Petříček, Michal Dušek

{"title":"Multiple anion...π interactions in tris(1,10-phenanthroline-κ(2)N,N')iron(II) bis[1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide] monohydrate.","authors":"Zouaoui Setifi, Konstantin V Domasevitch, Fatima Setifi, Pavel Mach, Seik Weng Ng, Vaclav Petříček, Michal Dušek","doi":"10.1107/S0108270113027108","DOIUrl":"https://doi.org/10.1107/S0108270113027108","url":null,"abstract":"In the ionic structure of the title compound, [Fe(C12H8N2)3](C9H5N4O2)2·H2O, the octahedral tris-chelate [Fe(phen)3](2+) dications [Fe-N = 1.9647 (14)-1.9769 (14) Å; phen is 1,10-phenathroline] afford one-dimensional chains by a series of slipped π-π stacking interactions [centroid-to-centroid distances = 3.792 (3) and 3.939 (3) Å]. The 1,1,3,3-tetracyano-2-(2-hydroxyethyl)propenide anions, denoted tcnoetOH(-), reveal an appreciable delocalization of π-electron density, involving the central propenide [C-C = 1.383 (3)-1.401 (2) Å] fragment and four nitrile groups, and this is also supported by density functional theory (DFT) calculations at the B97D/6-311+G(2d,2p) level. Primary noncovalent inter-moiety interactions comprise conventional O-H...O(N) and weak C-H...O(N) hydrogen bonding [O...O(N) = 2.833 (2)-3.289 (5) Å and C...O(N) = 3.132 (2)-3.439 (2) Å]. The double anion...π interaction involving a nitrile group of tcnoetOH(-) and two cis-positioned pyridine rings (`π-pocket') of [Fe(phen)3](2+) [N...centroid = 3.212 (2) and 3.418 (2) Å] suggest the relevance of anion...π stackings for charge-diffuse polycyanoanions and common M-chelate species. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1351-6"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113027108","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31833840","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: 22

Low-dimensional compounds containing cyanide groups. XXVI. (Dicyanamido-κN(1))bis(5,5'-dimethyl-2,2'-bipyridine-κ(2)N,N')copper(II) complexes with tetrafluoroborate and perchlorate anions. 含氰化物基团的低维化合物。第二十六章。(二氰胺-κN(1))双(5,5'-二甲基-2,2'-联吡啶-κ(2)N,N')铜(II)配合物与四氟硼酸盐和高氯酸盐阴离子。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-12 DOI: 10.1107/S0108270113027091

Ivan Potočňák, Milan Burčák, Michal Dušek

{"title":"Low-dimensional compounds containing cyanide groups. XXVI. (Dicyanamido-κN(1))bis(5,5'-dimethyl-2,2'-bipyridine-κ(2)N,N')copper(II) complexes with tetrafluoroborate and perchlorate anions.","authors":"Ivan Potočňák, Milan Burčák, Michal Dušek","doi":"10.1107/S0108270113027091","DOIUrl":"https://doi.org/10.1107/S0108270113027091","url":null,"abstract":"(Dicyanamido-κN(1))bis(5,5'-dimethyl-2,2'-bipyridine-κ(2)N,N')copper(II) tetrafluoroborate, [Cu{N(CN)2}(C12H12N2)2]BF4, (I), and (dicyanamido-κN(1))bis(5,5'-dimethyl-2,2'-bipyridine-κ(2)N,N')copper(II) perchlorate, [Cu{N(CN)2}(C12H12N2)2]ClO4, (II), are isomorphous and consist of [Cu{N(CN)2}(mbpy)2](+) cations (mbpy is 5,5'-dimethyl-2,2'-bipyridine) and BF4(-) or ClO4(-) anions, respectively. The Cu(II) cations in both structures are five-coordinated in distorted trigonal bipyramidal environments by four N atoms of two mbpy ligands and one N atom of the dicyanamide anion, which is coordinated in a monodentate manner in the equatorial plane, with Cu-N distances of 1.980 (3) and 1.977 (2) Å in (I) and (II), respectively. The two axial Cu-Nmbpy bonds have very similar values [1.986 (1) Å on average] and are shorter than the other two equatorial Cu-Nmbpy bonds. These have different values in the individual compounds but nevertheless form two pairs of similar bonds in (I) and (II) [2.066 (8) and 2.112 (2) Å, respectively, on average]. Besides the ionic forces in both structures, the structures are stabilized by C-H...N and C-H...X hydrogen bonds (X = F and O, respectively), and by π-π interactions between the pyridine rings of neighbouring mbpy molecules. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1357-61"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113027091","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31833841","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: 0

Crystal structures of hydrates of simple inorganic salts. I. Water-rich magnesium halide hydrates MgCl2·8H2O, MgCl2·12H2O, MgBr2·6H2O, MgBr2·9H2O, MgI2·8H2O and MgI2·9H2O. 简单无机盐水合物的晶体结构。1 .富水卤化镁水合物为MgCl2·8H2O、MgCl2·12H2O、MgBr2·6H2O、MgBr2·9H2O、MgI2·8H2O和MgI2·9H2O。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-31 DOI: 10.1107/S0108270113028138

Erik Hennings, Horst Schmidt, Wolfgang Voigt

{"title":"Crystal structures of hydrates of simple inorganic salts. I. Water-rich magnesium halide hydrates MgCl2·8H2O, MgCl2·12H2O, MgBr2·6H2O, MgBr2·9H2O, MgI2·8H2O and MgI2·9H2O.","authors":"Erik Hennings, Horst Schmidt, Wolfgang Voigt","doi":"10.1107/S0108270113028138","DOIUrl":"https://doi.org/10.1107/S0108270113028138","url":null,"abstract":"The previously reported structures of the hydrates of simple inorganic salts that crystallize at room temperature are generally well determined. This is not true for water-rich hydrates, which crystallize at temperatures below 273 K. In this series, investigations of the crystal structures of water-rich hydrates crystallized from aqueous solutions at low temperatures are presented. Reported herein are the structures of a set of magnesium salts. Crystals of MgCl2·8H2O (magnesium dichloride octahydrate), MgCl2·12H2O (magnesium dichloride dodecahydrate), MgBr2·6H2O (magnesium dibromide hexahydrate), MgBr2·9H2O (magnesium dibromide nonahydrate), MgI2·8H2O (magnesium diiodide octahydrate) and MgI2·9H2O (magnesium diiodide nonahydrate) were grown from their aqueous solutions at temperatures below 298 K according to the solid-liquid phase diagrams. All structures are built up from Mg(H2O)6 octahedra. Dimensions and angles in the hexaaqua cation complexes are very similar and variation is not systematic. The anions are incorporated into a specific network of O-H...X hydrogen bonds. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1292-300"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113028138","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31834528","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: 22

A novel one-dimensional copper(II) coordination polymer and a trinuclear nickel(II) complex with a one-dimensional hydrogen-bonded structure. 一种新型一维铜(II)配位聚合物和具有一维氢键结构的三核镍(II)配合物。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-31 DOI: 10.1107/S0108270113027984

Xiao-Hua Chen, Shun-Yu Chen, Chun-Ling Xie, Qiong-Jie Wu

{"title":"A novel one-dimensional copper(II) coordination polymer and a trinuclear nickel(II) complex with a one-dimensional hydrogen-bonded structure.","authors":"Xiao-Hua Chen, Shun-Yu Chen, Chun-Ling Xie, Qiong-Jie Wu","doi":"10.1107/S0108270113027984","DOIUrl":"https://doi.org/10.1107/S0108270113027984","url":null,"abstract":"In the Cu(II) compound catena-poly[[copper(II)-μ-[2-({2-[2-(naphthalen-2-yloxy)-1-oxidoethylidene]hydrazin-1-ylidene}methyl)phenolato]] dimethylformamide monosolvate monohydrate], {[Cu(C19H14N2O3)]·C3H7NO·H2O}n, (I), the Cu(II) cation is O,N,O'-chelated by one ligand and further N,O-chelated by a second ligand, and exhibits a distorted square-pyramidal coordination environment. The ligand acts as an overall pentadentate bridge between two metal ions, thus forming a novel coordination polymer. In the trinuclear Ni(II) compound diaquabis(1H-imidazole)bis[μ-2-oxido-N'-(1-oxido-2-phenoxyethylidene)benzohydrazidato]trinickel(II) dimethylformamide tetrasolvate, [Ni3(C15H11N2O4)2(C3H4N2)2(H2O)2]·4C3H7NO, (II), the three Ni(II) cations are directly linked by two trans diazine (N-N) bridges and are strictly collinear by symmetry. The central Ni(II) cation, located on an inversion centre, is coordinated by two water O atoms and is further N,O-chelated by two 2-oxido-N'-(1-oxido-2-phenoxyethylidene)benzohydrazidate(3-) ligands in an elongated octahedral coordination geometry. The two terminal centrosymmetrically related Ni(II) cations are coordinated by an imidazole ligand and O,N,O'-chelated by a hydrazidate ligand in a distorted square-planar coordination geometry. Hydrogen bonds link individual molecules of (II) into a chain along [100]. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1373-7"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1107/S0108270113027984","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31832699","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: 1

The glycogen phosphorylase inhibitor 2-(3-benzylamino-2-oxo-1,2-dihydropyridin-1-yl)-N-(3,4-dichlorobenzyl)acetamide. 糖原磷酸化酶抑制剂2-(3-苄基氨基-2-氧-1,2-二氢吡啶-1-基)- n-(3,4-二氯苯基)乙酰胺。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-31 DOI: 10.1107/S0108270113028631

Inessa Popova, Peter C Healy, Wendy A Loughlin, N David Karis, Ian D Jenkins

引用次数: 0

The double molybdate Na9Sc(MoO4)6 refined from powder XRD data. 从粉末XRD数据中提炼出双钼酸盐Na9Sc(MoO4)6。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-31 DOI: 10.1107/S010827011302862X

Aleksandra A Savina, Vladimir A Morozov, Olga M Basovich, Elena G Khaikina, Bogdan I Lazoryak

引用次数: 9

Absolute configuration of naturally occurring glabridin. 天然草木犀的绝对构型。

IF 0.8 4区化学

Acta crystallographica. Section C, Crystal structure communications Pub Date : 2013-11-01 Epub Date: 2013-10-09 DOI: 10.1107/S0108270113018842

Charlotte Simmler, Frank R Fronczek, Guido F Pauli, Bernard D Santarsiero

{"title":"Absolute configuration of naturally occurring glabridin.","authors":"Charlotte Simmler, Frank R Fronczek, Guido F Pauli, Bernard D Santarsiero","doi":"10.1107/S0108270113018842","DOIUrl":"10.1107/S0108270113018842","url":null,"abstract":"The title compound {systematic name: 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol, commonly named glabridin}, C20H20O4, is a species-specific biomarker from the roots Glycyrrhiza glabra L. (European licorice, Fabaceae). In the present study, this prenylated isoflavan has been purified from an enriched CHCl3 fraction of the extract of the root, using three steps of medium-pressure liquid chromatography (MPLC) by employing HW-40F, Sephadex LH-20 and LiChroCN as adsorbents. Pure glabridin was crystallized from an MeOH-H2O mixture (95:5 v/v) to yield colorless crystals containing one molecule per asymmetric unit (Z' = 1) in the space group P212121. Although the crystal structure has been reported before, the determination of the absolute configuration remained uncertain. Stereochemical analysis, including circular dichroism, NMR data and an X-ray diffraction data set with Bijvoet differences, confirms that glabridin, purified from its natural source, is found only in a C3 R configuration. These results can therefore be used as a reference for the assignment of the configuration and enantiopurity of any isolated or synthetic glabridin sample. ","PeriodicalId":7368,"journal":{"name":"Acta crystallographica. Section C, Crystal structure communications","volume":"69 Pt 11","pages":"1212-6"},"PeriodicalIF":0.8,"publicationDate":"2013-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4028893/pdf/c-69-01212.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31833518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0