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Acta Crystallographica. Section C, Structural Chemistry

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https://www.readbyqxmd.com/read/29206129/the-nature-of-the-mechanical-bond-from-molecules-to-machines-by-carson-j-bruns-j-fraser-stoddart-wiley-2016-hardback-pp-786-price-gbp-180-00-eur-216-00-isbn%C3%A2-978-1-119-04400-0
#1
Claude Millot
No abstract text is available yet for this article.
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206128/conformational-study-of-z-5-4-chlorobenzylidene-2-4-2-hydroxyethyl-piperazin-1-yl-3h-imidazol-4-5h-one-in-different-environments-insight-into-the-structural-properties-of-bacterial-efflux-pump-inhibitors
#2
Ewa Żesławska, Wojciech Nitek, Jadwiga Handzlik
The 2-amine derivatives of 5-arylidene-3H-imidazol-4(5H)-one are a new class of bacterial efflux pump inhibitors, the chemical compounds that are able to restore antibiotic efficacy against multidrug resistant bacteria. 5-Arylidene-3H-imidazol-4(5H)-ones with a piperazine ring at position 2 reverse the mechanisms of multidrug resistance (MDR) of the particularly dangerous Gram-negative bacteria E. coli by inhibition of the efflux pump AcrA/AcrB/TolC (a main multidrug resistance mechanism in Gram-negative bacteria, consisting of a membrane fusion protein, AcrA, a Resistant-Nodulation-Division protein, AcrB, and an outer membrane factor, TolC)...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206127/new-fluorescent-compounds-based-on-zinc-thiocyanate-influence-of-structure-on-spectral-properties
#3
Marcin Swiatkowski, Rafal Kruszynski
New coordination compounds based on zinc thiocyanate, namely (acetone thiosemicarbazone-κ2N1,S)bis(isothiocyanato-κN)zinc(II) monohydrate, [Zn(NCS)2(C4H9N3S)]·H2O, (I), and diaquatetrakis(urea-κO)zinc(II) tetrakis(isothiocyanato-κN)zinc(II), [Zn(CH4N2O)4(H2O)2][Zn(NCS)4], (II), were synthesized and studied by UV-Vis, fluorescence and IR spectroscopy. Coordination salt (II) forms a rare system composed of two different coordination units of the same metal and it is the first example of a compound with two completely different zinc coordination units, of which one contains a tetrakis(urea)zinc unit...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206126/a-combined-crystallographic-thermal-raman-and-computational-study-on-polymorphism-and-phase-transition-in-1-4-hexyloxy-3-hydroxyphenyl-ethanone
#4
Sebastián Suárez, Veronica E Manzano, Adolfo C Fantoni, Emilia Halac, Ricardo Baggio, Fabio D Cukiernik
The crystal structure of the triclinic polymorph of 1-(4-hexyloxy-3-hydroxyphenyl)ethanone, C14H20O3, differs markedly from that of the orthorhombic polymorph [Manzano et al. (2015). Acta Cryst. C71, 1022-1027]. The two molecular structures are alike with respect to their bond lengths and angles, but differ in their spatial arrangement. This gives rise to quite different packing schemes, even if built up by similar chains having the hydroxy-ethanone O-H...O hydrogen-bond synthon in common. Both phases were found to be related by a first-order thermally driven phase transformation at 338-340 K, which is discussed in detail...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206125/dimerization-of-a-mixed-carbene-pdii-dibromide-complex-by-elemental-iodine
#5
Christian Jandl, Alexander Pöthig
A monomeric PdII complex bearing a mixed carbocyclic/N-heterocyclic carbene ligand and two bromides was reacted with an excess of elemental iodine, which resulted in the surprising removal of one bromide ligand and dimerization of the mixed-carbene complex to form di-μ-bromido-bis{[1-(cyclohepta-2,4,6-trien-2-yl-1-ylidene-κC1)-3-(2,6-diisopropylphenyl)imidazol-2-ylidene]palladium(II)} bis(pentaiodide) dichloromethane monosolvate, [Pd2Br2(C22H24N2)2](I5)2·CH2Cl2. The dimeric complex features a slightly distorted square-planar core of two PdII centres bridged by two bromide ligands, which lie in the same plane as the seven- and five-membered rings of the bidentate carbene ligand...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206124/crystallographic-and-computational-study-of-a-network-composed-of-zncl4-2-anions-and-triply-protonated-4-functionalized-terpyridine-cations
#6
Juan Granifo, Sebastián Suárez, Fernando Boubeta, Ricardo Baggio
We report herein the synthesis, crystallographic analysis and a study of the noncovalent interactions observed in the new 4'-substituted terpyridine-based derivative bis[4'-(isoquinolin-2-ium-4-yl)-2,2':6',2''-terpyridine-1,1''-diium] tris[tetrachloridozincate(II)] monohydrate, (C24H19N4)2[ZnCl4]3·H2O or (ITPH3)2[ZnCl4]3·H2O, where (ITPH3)3+ is the triply protonated cation derived from 4'-(isoquinolin-4-yl)-2,2':6',2''-terpyridine (ITP) [Granifo et al. (2016). Acta Cryst. C72, 932-938]. The (ITPH3)3+ cation presents a number of interesting similarities and differences compared with its neutral ITP relative, mainly in the role fulfilled in the packing arrangement by the profuse set of D-H...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206123/polymorphs-of-the-antiviral-drug-ganciclovir
#7
Roxana L Roque-Flores, Ilia A Guzei, Jivaldo do Rosario Matos, Lian Yu
Ganciclovir (GCV; systematic name: 2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6,9-dihydro-1H-purin-6-one), C9H13N5O4, an antiviral drug for treating cytomegalovirus infections, has two known polymorphs (Forms I and II), but only the structure of the metastable Form II has been reported [Kawamura & Hirayama (2009). X-ray Struct. Anal. Online, 25, 51-52]. We describe a successful preparation of GCV Form I and its crystal structure. GCV is an achiral molecule in the sense that its individual conformers, which are generally chiral objects, undergo fast interconversion in the liquid state and cannot be isolated...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206122/synthesis-of-spiro-indoline-3-3-pyrrolizines-by-1-3-dipolar-reactions-between-isatins-l-proline-and-electron-deficient-alkenes
#8
Jairo Quiroga, Pablo Romo, Justo Cobo, Christopher Glidewell
Two spiro[indoline-3,3'-pyrrolizine] derivatives have been synthesized in good yield with high regio- and stereospecificity using one-pot reactions between readily available starting materials, namely L-proline, substituted 1H-indole-2,3-diones and electron-deficient alkenes. The products have been fully characterized by elemental analysis, IR and NMR spectroscopy, mass spectrometry and crystal structure analysis. In (1'RS,2'RS,3SR,7a'SR)-2'-benzoyl-1-hexyl-2-oxo-1',2',5',6',7',7a'-hexahydrospiro[indoline-3,3'-pyrrolizine]-1'-carboxylic acid, C28H32N2O4, (I), the unsubstituted pyrrole ring and the reduced spiro-fused pyrrole ring adopt half-chair and envelope conformations, respectively, while in (1'RS,2'RS,3SR,7a'SR)-1',2'-bis(4-chlorobenzoyl)-5,7-dichloro-2-oxo-1',2',5',6',7',7a'-hexahydrospiro[indoline-3,3'-pyrrolizine], which crystallizes as a partial dichloromethane solvate, C28H20Cl4N2O3·0...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206121/the-march-of-progress-structures-of-the-adducts-of-potassium-dicyanidoaurate-i-with-2-2-bipyridyl-redetermination-and-1-10-phenanthroline
#9
Cindy Döring, Mark Strey, Peter G Jones
The structure of the 2,2'-bipyridyl adduct poly[(μ2-2,2'-bipyridyl-κ3N,N':N)di-μ3-cyanido-κ6C:N:N-gold(I)potassium(I)], [AuK(CN)2(C10H8N2)]n, (1) (space group P21), has been redetermined [previous determination: Jones et al. (1980). Acta Cryst. B36, 160-162]. The bipyridyl ligands coordinate only the potassium ion, which has a coordination sphere consisting of seven N-atom donors; gold(I) remains in the form of linear dicyanidoaurate(I) ions. The extended structure consists of layers in which the AuI atoms form chains parallel to the short a axis, with Au...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206120/syntheses-and-crystal-structures-of-two-heterometallic-iodoplumbates-containing-mixed-valence-copper-i-ii
#10
Le Qing Fan, Xiao Tong Zhu
Mixed-valence copper(I/II) atoms have been introduced successfully into a Pb/I skeleton to obtain two heterometallic iodoplumbates, namely poly[bis(tetra-n-butylammonium) [bis(μ3-dimethyldithiocarbamato)dodeca-μ3-iodido-hexa-μ2-iodido-tetracopper(I)copper(II)hexalead(II)]], {(C16H36N)2[Cu4ICuIIPb6(C3H6NS2)2I18]}n, (I), and poly[[μ3-iodido-tri-μ2-iodido-iodido[bis(1,10-phenanthroline)copper(I)]copper(I)copper(II)lead(II)] hemiiodine], {[CuICuIIPbI5(C12H8N2)2]·0.5I2}n, (II), under solution and solvothermal conditions, respectively...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206119/preparation-and-characterization-of-two-new-cuii-supramolecular-coordination-polymers-incorporating-sulfobenzoate-and-flexible-heterocyclic-ligands
#11
Xin Chu, Kou Lin Zhang
The assembly of CuII with the multifunctional ligand 2-amino-4-sulfobenzoic acid (H2asba) in the presence of the auxiliary flexible ligands 1,4-bis(triazol-1-ylmethyl)benzene (bbtz) and 1,4-bis(imidazol-1-ylmethyl)benzene (bix) under ambient conditions resulted in two new supramolecular coordination polymers, namely poly[[(3-amino-4-carboxybenzenesulfonato-κO)aquabis[μ2-1,4-bis(triazol-1-ylmethyl)benzene-κ2N4:N4']copper(II)] 3-amino-4-carboxybenzenesulfonate tetrahydrate], {[Cu(C7H6NO5S)(C12H12N6)2(H2O)](C7H6NO5S)·4H2O}n, (1), and poly[[bis(μ2-2-amino-4-sulfonatobenzoato-κ3O1:N,O1')tetraaqua[μ2-1,4-bis(triazol-1-ylmethyl)benzene-κ2N4:N4']dicopper(II)] tetrahydrate], {[Cu2(C7H5NO5S)2(C14H14N4)(H2O)4]·4H2O}n, (2)...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206118/structural-and-computational-analysis-of-intermolecular-interactions-in-a-new-2-thiouracil-polymorph
#12
Ivana Fabijanić, Dubravka Matković-Čalogović, Viktor Pilepić, Krešimir Sanković
The crystallization and characterization of a new polymorph of 2-thiouracil by single-crystal X-ray diffraction, Hirshfeld surface analysis and periodic density functional theory (DFT) calculations are described. The previously published polymorph (A) crystallizes in the triclinic space group P\overline{1}, while that described herein (B) crystallizes in the monoclinic space group P21/c. Periodic DFT calculations showed that the energies of polymorphs A and B, compared to the gas-phase geometry, were -108.8 and -29...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206117/synthesis-crystal-structures-and-properties-of-the-new-compounds-k7-xag1-x-xo4-4-x-mo-w
#13
Tatyana S Spiridonova, Sergey F Solodovnikov, Aleksandra A Savina, Zoya A Solodovnikova, Sergey Yu Stefanovich, Bogdan I Lazoryak, Iliya V Korolkov, Elena G Khaikina
Two new isostructural compounds, namely heptapotassium silver tetrakis(tetraoxomolybdate), K7-xAg1+x(MoO4)4 (0 ≤ x ≤ 0.4), and heptapotassium silver tetrakis(tetraoxotungstate), K7-xAg1+x(WO4)4 (0 ≤ x ≤ 0.4), have been synthesized and found to crystallize in the polar space group P63mc (Z = 2) with the unit-cell dimensions a = 12.4188 (2) and c = 7.4338 (2) Å for K6.68Ag1.32(MoO4)4 (single-crystal data), and a = 12.4912 (5) and c = 7.4526 (3) Å for K7Ag(WO4)4 (Rietveld analysis data). Both structures represent a new structure type, with characteristic [K1(XO4)6] `pinwheels' of K1O6 octahedra and six XO4 tetrahedra (X = Mo, W) connected by common opposite faces into columns along the c axes...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206116/new-pharmaceutical-salts-containing-pyridoxine
#14
Aleksandar Cvetkovski, Valeria Ferretti, Valerio Bertolasi
Two mixed crystals were obtained by crystallizing the active pharmaceutical ingredient pyridoxine [systematic name: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol, PN] with (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (ferulic acid) and 4-hydroxy-3,5-dimethoxybenzoic acid (syringic acid). PN and the coformers crystallize in the form of pharmaceutical salts in a 1:1 stoichiometric ratio, namely 3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, C8H12NO3+·C9H9O5-, and 3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium 4-hydroxy-3,5-dimethoxybenzoate monohydrate, C8H12NO3+·C10H11O5-·H2O, the proton exchange between PN and the acidic partner being supported by the differences of the pKa values of the two components and by the C-O bond lengths of the carboxylate groups...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206115/role-of-halogen-halogen-contacts-in-the-crystal-structures-of-three-new-solvates-of-the-drug-oxyclozanide
#15
Balasubramanian Sridhar, Krishnan Ravikumar
Halogen-halogen contacts are electrostatic in nature and exhibit directionality similar to hydrogen bonds. Oxyclozanide [systematic name: 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide] is a drug used for the treatment of fascioliasis in domestic animals. The molecule carries five chlorine substituents and represents an ideal candidate for the study of halogen bonds in the crystal. Three new crystalline solvates of oxyclozanide, namely, oxyclozanide benzene hemisolvate, C13H6Cl5NO3·0.5C6H6, (I), oxyclozanide xylene hemisolvate, C13H6Cl5NO3·0...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206114/a-new-copper-ii-coordination-polymer-containing-chains-of-interconnected-paddle-wheel-antiferromagnetic-clusters
#16
Sofiane Bouheroum, Aouatef Cherouana, Adel Beghidja, Slimane Dahaoui, Pierre Rabu
The construction of supramolecular architectures based on inorganic-organic coordination frameworks with weak noncovalent interactions has implications for the rational design of functional materials. A new crystalline binuclear copper(II) one-dimensional polymeric chain, namely catena-poly[[[tetrakis(μ-4-azaniumylbutanoato-κ2O:O')dicopper(II)(Cu-Cu)]-μ-chlorido-[diaquadichloridocopper(II)]-μ-chlorido] bis(perchlorate)], {[Cu3Cl4(C4H9NO2)4(H2O)2](ClO4)2}n, was obtained by the reaction of 4-aminobutyric acid (GABA) with CuCl2·2H2O in aqueous solution...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206113/design-synthesis-and-crystallographic-study-of-novel-indole-based-cyano-derivatives-as-key-building-blocks-for-heteropolycyclic-compounds-of-major-complexity
#17
Andrés C García, Rodrigo Abonía, Luz M Jaramillo-Gómez, Justo Cobo, Christopher Glidewell
A four-stage reaction sequence has been designed and developed for the synthesis of highly functionalized enolate esters as key building blocks for the synthesis of novel heteropolycyclic compounds of potential pharmaceutical value. The sequence starts with simple commercially available indoles and proceeds via 3-(indol-3-yl)-3-oxopropanenitriles, which react with 2-bromobenzaldehyde to form the corresponding chalcones; these are readily reduced to dihydrochalcones, which are in turn acylated to form the enolate esters...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29206112/richard-e-marsh-1922-2017
#18
Bernard D Santarsiero
No abstract text is available yet for this article.
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29111537/synthesis-structure-and-in-vitro-cytotoxicity-of-platinum-ii-complexes-containing-eugenol-and-a-quinolin-8-ol-derived-chelator
#19
Chi Nguyen Thi Thanh, Mai Truong Thi Cam, Thong Pham Van, Long Nguyen, My Nguyen Ha, Luc Van Meervelt
The synthesis of potassium (η(2)-4-allyl-2-methoxyphenol)trichloridoplatinate(II), K[PtCl3(C10H12O2)], (1), starting from Zeise's salt and Ocimum sanctum L. oil has been optimized. Starting from (1), three new platinum(II) complexes, namely (η(2)-4-allyl-2-methoxyphenol)chlorido(2-methylquinolin-8-olato-κ(2)N,O)platinum(II), (2), (η(2)-4-allyl-2-methoxyphenol)chlorido(5-nitroquinolin-8-olato-κ(2)N,O)platinum(II), (3), and (η(2)-4-allyl-2-methoxyphenol)chlorido(5,7-dichloroquinolin-8-olato-κ(2)N,O)platinum(II), [Pt(C9H4Cl2NO)Cl(C10H12O2)], (4), containing eugenol and a quinolin-8-ol derivative (R-OQ), have been synthesized and characterized by elemental analyses, MS, IR, (1)H NMR and NOESY spectra...
November 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29111536/mono-and-dinuclear-cu-ii-complexes-of-the-benzyldipicolylamine-bdpa-ligand-crystal-structure-synthesis-and-characterization
#20
Dharmalingam Sivanesan, Min Hye Youn, Ki Tae Park, Hak Joo Kim, Andrews Nirmala Grace, Soon Kwan Jeong
The crystal structures of mono- and dinuclear Cu(II) trifluoromethanesulfonate (triflate) complexes with benzyldipicolylamine (BDPA) are described. From equimolar amounts of Cu(triflate)2 and BDPA, a water-bound Cu(II) mononuclear complex, aqua(benzyldipicolylamine-κ(3)N,N',N'')bis(trifluoromethanesulfonato-κO)copper(II) tetrahydrofuran monosolvate, [Cu(CF3SO3)2(C19H19N3)(H2O)]·C4H8O, (I), and a triflate-bridged Cu(II) dinuclear complex, bis(μ-trifluoromethanesulfonato-κ(2)O:O')bis[(benzyldipicolylamine-κ(3)N,N',N'')(trifluoromethanesulfonato-κO)copper(II)], [Cu2(CF3SO3)4(C19H19N3)2], were synthesized...
November 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
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