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Acta Crystallographica. Section C, Structural Chemistry

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https://www.readbyqxmd.com/read/28035104/the-coordination-complex-structures-and-hydrogen-bonding-in-the-three-dimensional-alkaline-earth-metal-salts-mg-ca-sr-and-ba-of-4-aminophenyl-arsonic-acid
#1
Graham Smith, Urs D Wermuth
(4-Aminophenyl)arsonic acid (p-arsanilic acid) is used as an antihelminth in veterinary applications and was earlier used in the monosodium salt dihydrate form as the antisyphilitic drug atoxyl. Examples of complexes with this acid are rare. The structures of the alkaline earth metal (Mg, Ca, Sr and Ba) complexes with (4-aminophenyl)arsonic acid (p-arsanilic acid) have been determined, viz. hexaaquamagnesium bis[hydrogen (4-aminophenyl)arsonate] tetrahydrate, [Mg(H2O)6](C6H7AsNO3)·4H2O, (I), catena-poly[[[diaquacalcium]-bis[μ2-hydrogen (4-aminophenyl)arsonato-κ(2)O:O']-[diaquacalcium]-bis[μ2-hydrogen (4-aminophenyl)arsonato-κ(2)O:O]] dihydrate], {[Ca(C6H7AsNO3)2(H2O)2]·2H2O}n, (II), catena-poly[[triaquastrontium]-bis[μ2-hydrogen (4-aminophenyl)arsonato-κ(2)O:O']], [Sr(C6H7AsNO3)2(H2O)3]n, (III), and catena-poly[[triaquabarium]-bis[μ2-hydrogen (4-aminophenyl)arsonato-κ(2)O:O']], [Ba(C6H7AsNO3)2(H2O)3]n, (IV)...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28035103/two-closely-related-4-n-substituted-amino-diethoxyphosphoryl-methyl-phenyl-boronic-acids
#2
Rui Zhang, Yundi Zhang, Chunhua Ge, Jinpeng Miao, Xiangdong Zhang
Organic phosphonic acids and organic phosphonic acid esters have been of much interest due to their applications in the fields of medicine, agriculture and industrial chemistry. Boronic acids can act as synthetic intermediates and building blocks and are used in sensing, protein manipulation, therapeutics, biological labelling and separation. The additional introduction of an aminophosphonic acid group into a boronic acid may give new opportunities for application. To study the structure of such multifunctional compounds, we prepared two new derivatives which can be easily converted to the corresponding phosphonic acids...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28035102/crystallographic-study-of-self-organization-in-the-solid-state-including-quasi-aromatic-pseudo-ring-stacking-interactions-in-1-benzoyl-3-3-4-dimethoxyphenyl-thiourea-and-1-benzoyl-3-2-hydroxypropyl-thiourea
#3
Andrzej Okuniewski, Damian Rosiak, Jarosław Chojnacki, Barbara Becker
1-Benzoylthioureas contain both carbonyl and thiocarbonyl functional groups and are of interest for their biological activity, metal coordination ability and involvement in hydrogen-bond formation. Two novel 1-benzoylthiourea derivatives, namely 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea, C16H16N2O3S, (I), and 1-benzoyl-3-(2-hydroxypropyl)thiourea, C11H14N2O2S, (II), have been synthesized and characterized. Compound (I) crystallizes in the space group P-1, while (II) crystallizes in the space group P21/c. In both structures, intramolecular N-H...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28035101/polymeric-structure-of-a-coproporphyrin-i-ruthenium-ii-complex-a-powder-diffraction-study
#4
Sergey V Andreev, Sergey A Zverev, Ilya A Zamilatskov, Nadezhda M Kurochkina, Gelii V Ponomarev, Andrew N Fitch, Vladimir V Chernyshev
Porphyrin complexes of ruthenium are widely used as models for the heme protein system, for modelling naturally occurring iron-porphyrin systems and as catalysts in epoxidation reactions. The structural diversity of ruthenium complexes offers an opportunity to use them in the design of multifunctional supramolecular assemblies. Coproporphyrins and metallocoproporphyrins are used as sensors in bioassay and the potential use of derivatives as multiparametric sensors for oxygen and H(+) is one of the main factors driving a growing interest in the synthesis of new porphyrin derivatives...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28035100/ligand-forced-dimerization-of-copper-i-olefin-complexes-bearing-a-1-3-4-thiadiazole-core
#5
Bohdan Ardan, Vasyl Kinzhybalo, Yurii Slyvka, Olga Shyyka, Mykhaylo Luk Yanov, Tadeusz Lis, Marian Mys Kiv
As an important class of heterocyclic compounds, 1,3,4-thiadiazoles have a broad range of potential applications in medicine, agriculture and materials chemistry, and were found to be excellent precursors for the crystal engineering of organometallic materials. The coordinating behaviour of allyl derivatives of 1,3,4-thiadiazoles with respect to transition metal ions has been little studied. Five new crystalline copper(I) π-complexes have been obtained by means of an alternating current electrochemical technique and have been characterized by single-crystal X-ray diffraction and IR spectroscopy...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28035099/three-tetracyclic-dibenzoazepine-derivatives-exhibiting-different-molecular-conformations-different-patterns-of-intermolecular-hydrogen-bonding-and-different-modes-of-supramolecular-aggregation
#6
Jeferson B Mateus-Ruíz, Lina M Acosta Quintero, Alirio Palma, Mario A Macías, Justo Cobo, Christopher Glidewell
The biological potential of compounds of the tricyclic dibenzo[b,e]azepine system has resulted in considerable synthetic efforts to develop efficient methods for the synthesis of new derivatives of this kind. (9RS,15RS)-9-Ethyl-11-methyl-9,13b-dihydrodibenzo[c,f]thiazolo[3,2-a]azepin-3(2H)-one, C19H19NOS, (I), crystallizes as a kryptoracemate with Z' = 2 in the space group P21, with one molecule each of the (9R,15R) and (9S,15S) configurations in the asymmetric unit, while (9RS,15RS)-9-ethyl-7,12-dimethyl-9,13b-dihydrodibenzo[c,f]thiazolo[3,2-a]azepin-3(2H)-one, C20H21NOS, (II), crystallizes with Z' = 1 in the space group C2/c...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28035098/water-mediated-intermolecular-interactions-in-1-2-o-cyclohexylidene-myo-inositol-a-quantitative-analysis
#7
Gayathri Purushothaman, Kapil Juvale, Sivapriya Kirubakaran, Praveen Kumar Vemula, Vijay Thiruvenkatam
The syntheses of new myo-inositol derivatives have received much attention due to their important biological activities. 1,2-O-Cyclohexylidene-myo-inositol is an important intermediate formed during the syntheses of certain myo-inositol derivatives. We report herein the crystal structure of 1,2-O-cyclohexylidene-myo-inositol dihydrate, C12H20O6·2H2O, which is an intermediate formed during the syntheses of myo-inositol phosphate derivatives, to demonstrate the participation of water molecules and hydroxy groups in the formation of several intermolecular O-H...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28035097/new-1-1-and-2-1-salts-in-the-dl-norvaline-maleic-acid-system-as-an-example-of-assembling-various-crystal-structures-from-similar-supramolecular-building-blocks
#8
Sergey G Arkhipov, Evgeniy A Losev, Elena V Boldyreva
Molecular salts and cocrystals of amino acids have potential applications as molecular materials with nonlinear optical, ferroelectric, piezoelectric, and other various target physical properties. The wide choice of amino acids and coformers makes it possible to design various crystal structures. The amino acid-maleic acid system provides a perfect example of a rich variety of crystal structures with different stoichiometries, symmetries and packing motifs built from the molecular building blocks, which are either exactly the same, or differ merely by protonation or as optical isomers...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28035096/pyridine-and-3-methylpyridine-solvates-of-the-triple-sulfa-drug-constitutent-sulfamethazine
#9
Urmila H Patel, Ketankumar P Purohit
Sulfonamides display a wide variety of pharmacological activities. Sulfamethazine [abbreviated as SMZ; systematic name 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide], one of the constitutents of the triple sulfa drugs, has wide clinical use. Pharmaceutical solvates are crystalline solids of active pharmaceutical ingredients (APIs) incorporating one or more solvent molecules in the crystal lattice, and these have received special attention, as the solvent molecule can impart characteristic physicochemical properties to APIs and solvates, therefore playing a significant role in drug development...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28035095/c-i-n-and-c-i-%C3%AF-halogen-bonding-in-the-structures-of-1-benzyliodoimidazole-derivatives
#10
Chideraa I Nwachukwu, Nathan P Bowling, Eric Bosch
Halogen bonding is a well-established and intensively studied intermolecular interaction that has also been used in the preparation of functional materials. While polyfluoroiodo- and polyfluorobromobenzenes have been widely used as aromatic halogen-bond donors, there have been very few studies of iodoimidazoles with regard to halogen bonding. We describe here the X-ray structures of three iodoimidazole derivatives, namely 1-benzyl-2-iodo-1H-imidazole, C10H9IN2, (1), 1-benzyl-4-iodo-1H-imidazole, C10H9IN2, (2), and 1-benzyl-2-iodo-1H-benzimidazole, C14H11IN2, (3), and the halogen bonds that dominate the intermolecular interactions in each of these three structures...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28035094/acta-crystallographica-section-c-is-making-an-impact
#11
Anthony Linden
No abstract text is available yet for this article.
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27918304/new-fluorous-ponytailed-4-2-2-2-trifluoroethoxy-methyl-pyridinium-halide-salts
#12
Norman Lu, Mani Alagesan, Chi Liang Ho, Rong Jyun Wei, Chih Chieh Kung, Jung Shan Chang, Yuh Sheng Wen, Ling Kang Liu
It is possible that fluorous compounds could be utilized as directing forces in crystal engineering for applications in materials chemistry or catalysis. Although numerous fluorous compounds have been used for various applications, their structures in the solid state remains a lively matter for debate. The reaction of 4-[(2,2,2-trifluoroethoxy)methyl]pyridine with HX (X = I or Cl) yielded new fluorous ponytailed pyridinium halide salts, namely 4-[(2,2,2-trifluoroethoxy)methyl]pyridinium iodide, C8H9F3NO(+)·I(-), (1), and 4-[(2,2,2-trifluoroethoxy)methyl]pyridinium chloride, C8H9F3NO(+)·Cl(-), (2), which were characterized by IR spectroscopy, multinuclei ((1)H, (13)C and (19)F) NMR spectroscopy and single-crystal X-ray diffraction...
December 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27918303/a-one-dimensional-zinc-ii-coordination-polymer-with-a-three-dimensional-supramolecular-architecture-incorporating-1-1h-benzimidazol-2-yl-methyl-1h-tetrazole-and-adipate
#13
Chun Li Liu, Qiu Ying Huang, Xiang Ru Meng
The synthesis of coordination polymers or metal-organic frameworks (MOFs) has attracted considerable interest owing to the interesting structures and potential applications of these compounds. It is still a challenge to predict the exact structures and compositions of the final products. A new one-dimensional coordination polymer, catena-poly[[[bis{1-[(1H-benzimidazol-2-yl)methyl]-1H-tetrazole-κN(3)}zinc(II)]-μ-hexane-1,6-dicarboxylato-κ(4)O(1),O(1'):O(6),O(6')] monohydrate], {[Zn(C6H8O4)(C9H8N6)2]·H2O}n, has been synthesized by the reaction of Zn(Ac)2 (Ac is acetate) with 1-[(1H-benzimidazol-2-yl)methyl]-1H-tetrazole (bimt) and adipic acid (H2adi) at room temperature...
December 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27918302/a-new-solvate-of-furosemide-with-dimethylacetamide
#14
Alina A Beloborodova, Vasily S Minkov, Elena V Boldyreva
The loop diuretic furosemide is used widely in the treatment of congestive heart failure and edema, and is practically insoluble in water. The physicochemical and pharmacokinetic properties of drugs can be modified by preparing the drug in an appropriate solid-state form. A new solvate of furosemide with dimethylacetamide (DMA) {systematic name: 4-chloro-2-[(furan-2-yl)methylamino]-5-sulfamoylbenzoic acid N,N-dimethylacetamide disolvate}, C12H11ClN2O5S·2C4H9NO, (I), is reported. The channeled structure formed on slow crystallization contains DMA solvent molecules in its channels...
December 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27918301/solvent-dependence-of-the-solid-state-structures-of-salicylaldiminate-magnesium-amide-complexes
#15
Jeffrey A Rood, Ashley M Landis, Daniel R Forster, Timothy Goldkamp, Allen G Oliver
There are challenges in using magnesium coordination complexes as reagents owing to their tendency to adopt varying aggregation states in solution and thus impacting the reactivity of the complexes. Many magnesium complexes are prone to ligand redistribution via Schlenk equilibrium due to the ionic character within the metal-ligand interactions. The role of the supporting ligand is often crucial for providing stability to the heteroleptic complex. Strategies to minimize ligand redistribution in alkaline earth metal complexes could include using a supporting ligand with tunable sterics and electronics to influence the degree of association to the metal atom...
December 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27918300/three-polymorphs-of-an-inclusion-compound-of-2-2-disulfanediyl-dibenzoic-acid-and-trimethylamine
#16
Yunxia Yang, Lihua Li, Li Zhang, Wenjing Dong, Keying Ding
Polymorphism is the ability of a solid material to exist in more than one form or crystal structure and this is of interest in the fields of crystal engineering and solid-state chemistry. 2,2'-(Disulfanediyl)dibenzoic acid (also called 2,2'-dithiosalicylic acid, DTSA) is able to form different hydrogen bonds using its carboxyl groups. The central bridging S atoms allow the two terminal arene rings to rotate freely to generate various hydrogen-bonded linking modes. DTSA can act as a potential host molecule with suitable guest molecules to develop new inclusion compounds...
December 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27918299/monoclinic-to-orthorhombic-phase-transition-of-the-hexamethylenetetramine-2-methylbenzoic-acid-1-2-cocrystal-with-temperature-dependent-dynamic-molecular-disorder
#17
Tze Shyang Chia, Ching Kheng Quah
As a function of temperature, the hexamethylenetetramine-2-methylbenzoic acid (1/2) cocrystal, C6H12N4·2C8H8O2, undergoes a reversible structural phase transition. The orthorhombic high-temperature phase in the space group Pccn has been studied in the temperature range between 165 and 300 K. At 164 K, a t2 phase transition to the monoclinic subgroup P21/c space group occurs; the resulting twinned low-temperature phase was investigated in the temperature range between 164 and 100 K. The domains in the pseudomerohedral twin are related by a twofold rotation corresponding to the matrix (100/0-10/00-1...
December 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27918298/-h3o-3sb2br9-the-first-member-of-the-m3e2x9-structure-family-with-oxonium-cations
#18
Jen Hui Chang, Thomas Doert, Michael Ruck
(H3O)3Sb2Br9 [trihydroxonium enneabromidodiantimonate(III)] is the first representative of the M3E2X9 family (M = cation, E = Sb and Bi, and X = Br and I) with oxonium cations. The metastable compound was obtained in trace amounts from a solution of CsBr and SbBr3 in concentrated aqueous HBr. Single crystals were isolated from the mother liquor and investigated by single-crystal X-ray diffraction at 100 K. (H3O)3Sb2Br9 crystallizes with the Tl3Bi2I9 structure type, which is a distorted defect variant of cubic perovskite...
December 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27918297/a-novel-one-dimensional-double-chain-like-zn-ii-coordination-polymer-poly-bis-1-benzyl-1h-imidazole-%C3%AE%C2%BAn-3-tris-%C3%AE-cyanido-%C3%AE%C2%BA-2-c-n-cyanido-%C3%AE%C2%BAc-disilver-i-zinc-ii
#19
Pattiya Krinchampa, Kittipong Chainok, Siriporn Phengthaisong, Sujittra Youngme, Filip Kielar, Nanthawat Wannarit
One of most interesting systems of coordination polymers constructed from the first-row transition metals is the porous Zn(II) coordination polymer system, but the numbers of such polymers containing N-donor linkers are still limited. The title double-chain-like Zn(II) coordination polymer, [Ag2Zn(CN)4(C10H10N2)2]n, presents a one-dimensional linear coordination polymer structure in which Zn(II) ions are linked by bridging anionic dicyanidoargentate(I) units along the crystallographic b axis and each Zn(II) ion is additionally coordinated by a terminal dicyanidoargentate(I) unit and two terminal 1-benzyl-1H-imidazole (BZI) ligands, giving a five-coordinated Zn(II) ion...
December 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27918296/crystal-structures-of-deprotonated-nucleobases-from-an-expanded-dna-alphabet
#20
Mariko F Matsuura, Hyo Joong Kim, Daisuke Takahashi, Khalil A Abboud, Steven A Benner
Reported here is the crystal structure of a heterocycle that implements a donor-donor-acceptor hydrogen-bonding pattern, as found in the Z component [6-amino-5-nitropyridin-2(1H)-one] of an artificially expanded genetic information system (AEGIS). AEGIS is a new form of DNA from synthetic biology that has six replicable nucleotides, rather than the four found in natural DNA. Remarkably, Z crystallizes from water as a 1:1 complex of its neutral and deprotonated forms, and forms a `skinny' pyrimidine-pyrimidine pair in this structure...
December 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
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