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Acta Crystallographica. Section C, Structural Chemistry

Griffen Desroches, Svilen Bobev
The ternary phase hexacerium tricosacadmium telluride, Ce6Cd23Te, was synthesized by a high-temperature reaction of the elements in sealed Nb ampoules and was structurally characterized by powder and single-crystal X-ray diffraction. The structure, established from single-crystal X-ray diffraction methods, is isopointal with the Zr6Zn23Si structure type (Pearson symbol cF120, cubic space group Fm-3m), a filled version of the Th6Mn23 structure with the same space group and Pearson symbol cF116. Though no Cd-containing rare-earth metal binaries are known to form with this structure, it appears that the addition of small amounts of a p-block element allows the formation of such interstitially stabilized ternary compounds...
February 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Marisiddaiah Girisha, Belakavadi K Sagar, Hemmige S Yathirajan, Ravindranath S Rathore, Christopher Glidewell
It has been observed that when electron-rich naphthyl rings are present in chalcones they can participate in π-π stacking interactions, and this can play an important role in orientating inhibitors within the active sites of enzymes, while chalcones containing heterocyclic substituents additionally exhibit fungistatic and fungicidal properties. With these considerations in mind, three new chalcones containing 2-naphthyl substituents were prepared. 3-(4-Fluorophenyl)-1-(naphthalen-2-yl)prop-2-en-1-one, C19H13FO, (I), crystallizes with Z' = 2 in the space group P-1 and the four molecules in the unit cell adopt an arrangement which resembles that in the space group P21/a...
February 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Danilo Stinghen, André Luis Rüdiger, Siddhartha O K Giese, Giovana G Nunes, Jaísa F Soares, David L Hughes
High-spin cobalt(II) complexes are considered useful building blocks for the synthesis of single-molecule magnets (SMM) because of their intrinsic magnetic anisotropy. In this work, three new cobalt(II) chloride adducts with labile ligands have been synthesized from anhydrous CoCl2, to be subsequently employed as starting materials for heterobimetallic compounds. The products were characterized by elemental, spectroscopic (EPR and FT-IR) and single-crystal X-ray diffraction analyses. trans-Tetrakis(acetonitrile-κN)bis(tetrahydrofuran-κO)cobalt(II) bis[(acetonitrile-κN)trichloridocobaltate(II)], [Co(C2H3N)4(C4H8O)2][CoCl3(C2H3N)]2, (1), comprises mononuclear ions and contains both acetonitrile and tetrahydrofuran (thf) ligands, The coordination polymer catena-poly[[tetrakis(propan-2-ol-κO)cobalt(II)]-μ-chlorido-[dichloridocobalt(II)]-μ-chlorido], [Co2Cl4(C3H8O)4], (2'), was prepared by direct reaction between anhydrous CoCl2 and propan-2-ol in an attempt to rationalize the formation of the CoCl2-alcohol adduct (2), probably CoCl2(HO(i)Pr)m...
February 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
V Gomathi, C Theivarasu
Carboxylate molecular crystals have been of interest due to the presence of hydrogen bonding, which plays a significant role in chemical and crystal engineering, as well as in supramolecular chemistry. Acid-base adducts possess hydrogen bonds which increase the thermal and mechanical stability of the crystal. 2,2'-Thiodiacetic acid (Tda) is a versatile ligand that has been widely explored, employing its multidendate and chelating coordination abilities with many metals; however, charge-transfer complexes of thiodiacetic acid have not been reported...
February 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Jian Hua Li, Meng Di Zhu, Qiu Ying Huang
Subtle modifications of N-donor ligands can result in complexes with very different compositions and architectures. In the complex catena-poly[[bis{1-[(1H-benzotriazol-1-yl)methyl]-1H-imidazole-κN(3)}copper(II)]-μ-benzene-1,3-dicarboxylato-κ(3)O(1),O(1'):O(3)], {[Cu(C8H4O4)(C10H9N5)2(H2O)]·2H2O}n, each Cu(II) ion is six-coordinated by two N atoms from two crystallographically independent 1-[(1H-benzotriazol-1-yl)methyl]-1H-imidazole (bmi) ligands, by three O atoms from two symmetry-related benzene-1,3-dicarboxylate (bdic(2-)) ligands and by one water molecule, leading to a distorted CuN2O4 octahedral coordination environment...
February 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Małgorzata Szczesio, Andrzej Olczak, Ida Mazerant, Katarzyna Gobis, Henryk Foks, Marek L Główka
Searches for new tuberculostatic agents are important considering the occurrence of drug-resistant strains of Mycobacterium tuberculosis. The structures of three new potentially tuberculostatic compounds, namely isopropyl methyl (2-hydroxybenzoyl)carbonohydrazonodithioate, C12H16N2O2S2, (Z)-benzyl methyl (2-hydroxybenzoyl)carbonohydrazonodithioate, C16H16N2O2S2, and dibenzyl (2-hydroxybenzoyl)carbonohydrazonodithioate propan-2-ol monosolvate, C22H20N2O2S2·C3H8O, were determined by X-ray diffraction. The mutual orientation of the three main fragments of the compounds, namely an aromatic ring, a dithioester group and a hydrazide group, can influence the biological activity of the compounds...
February 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Xiong Wen Tan, Heng Feng Li, Chang Hong Li
Many factors, such as temperature, solvent, the central metal atom and the type of coligands, may affect the nature of metal-organic frameworks (MOFs) and the framework formation in the self-assembly process, which results in the complexity of these compounds and the uncertainty of their structures. Two new isomeric Zn(II) metal-organic frameworks (MOFs) based on mixed ligands, namely, poly[[μ-1,5-bis(2-methyl-1H-imidazol-1-yl)pentane-κ(2)N(3):N(3')](μ-5-methylisophthalato-κ(2)O(1):O(3))zinc(II)], [Zn(C9H6O4)(C13H20N4)]n, (I), and poly[[μ-1,5-bis(2-methyl-1H-imidazol-1-yl)pentane-κ(2)N(3):N(3')](μ3-5-methylisophthalato-κ(3)O(1):O(1'):O(3))(μ3-5-methylisophthalato-κ(4)O(1):O(1'):O(3),O(3'))dizinc(II)], [Zn2(C9H6O4)2(C13H20N4)]n, (II), have been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, IR spectroscopy, elemental analysis and thermogravimetric analysis...
February 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Feng Su, Liping Lu, Chengyong Zhou, Xiaoxia Wang, Long Sun, Chun Han
Ligands based on polycarboxylic acids are excellent building blocks for the construction of coordination polymers; they may bind to a variety of metal ions and form clusters, as well as extended chain or network structures. Among these building blocks, biphenyltetracarboxylic acids (H4bpta) with C2 symmetry have recently attracted attention because of their variable bridging and multidentate chelating modes. The new luminescent three-dimensional coordination polymer poly[(μ5-1,1'-biphenyl-2,2',4,4'-tetracarboxylato)bis[μ2-1,4-bis(1H-imidazol-1-yl)benzene]dizinc(II)], [Zn2(C16H6O8)(C12H10N4)]n, was synthesized solvothermally and characterized by single-crystal X-ray diffraction, elemental analysis and IR spectroscopy...
February 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Dina R Erzina, Ilya A Zamilatskov, Nadezhda M Kurochkina, Gelii V Ponomarev, Victor A Tafeenko
The features of porphyrins defining their functionality are related to their conformational flexibility. The degree of nonplanarity of metalloporphyrins depends directly on the number of substituents, their size and their location. The introduction of substituents in the meso positions of β-substituted porphyrins increases the steric interaction and leads to distortions of the porphyrin core. Increasing the distortion of the porphyrin core would augment the bathochromic (red) shift of the electronic absorption spectra...
February 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
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
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
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
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
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
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
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
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
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
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
Anthony Linden
No abstract text is available yet for this article.
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
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