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Acta Crystallographica. Section C, Structural Chemistry

K Shakuntala, S Naveen, N K Lokanath, P A Suchetan, M Abdoh
The synthesis and evaluation of the pharmacological activities of molecules containing the sulfonamide moiety have attracted interest as these compounds are important pharmacophores. The crystal structures of three closely related N-aryl-2,5-dimethoxybenzenesulfonamides, namely N-(2,3-dichlorophenyl)-2,5-dimethoxybenzenesulfonamide, C14H13Cl2NO4S, (I), N-(2,4-dichlorophenyl)-2,5-dimethoxybenzenesulfonamide, C14H13Cl2NO4S, (II), and N-(2,4-dimethylphenyl)-2,5-dimethoxybenzenesulfonamide, C16H19NO4S, (III), are described...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Huai Xia Yang, Yan Qiu Yang, Di Cheng, Ya Xue Li, Xiang Ru Meng
In the construction of coordination polymers, many factors can influence the formation of the final architectures, such as the nature of the metal centres, the organic ligands and the counter-anions. In the coordination polymer poly[aqua(μ-benzene-1,2-dicarboxylato-κ(4)O(1),O(1'):O(2),O(2'))[μ-2-(1H-imidazol-1-ylmethyl)-6-methyl-1H-benzimidazole-κ(2)N(2):N(3)]cadmium(II)], [Cd(C12H12N4)(C8H4O4)(H2O)]n or [Cd(immb)(1,2-bdic)(H2O)]n, each Cd(II) ion is seven-coordinated by two N atoms from two symmetry-related 2-(1H-imidazol-1-ylmethyl)-6-methyl-1H-benzimidazole (immb) ligands, by four O atoms from two symmetry-related benzene-1,2-dicarboxylate (1,2-bdic(2-)) ligands and by one water molecule, leading to a CdN2O5 distorted pentagonal bipyramidal coordination environment...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Mikhail E Minyaev, Ilya E Nifant'ev, Alexander N Tavtorkin, Sof'ya A Korchagina, Shadana Sh Zeynalova, Ivan V Ananyev, Andrei V Churakov
The crystal structures of rare-earth diaryl- or dialkylphosphate derivatives are poorly explored. Crystals of bis[bis(2,6-diisopropylphenyl)phosphato-κO]chloridotetrakis(methanol-κO)neodymium methanol disolvate, [Nd(C24H34O4P)Cl(CH4O)4]·2CH3OH, (1), and of the lutetium, [Lu(C24H34O4P)Cl(CH4O)4]·2CH3OH, (2), and yttrium, [Y(C24H34O4P)Cl(CH4O)4]·2CH3OH, (3), analogues have been obtained by reactions between lithium bis(2,6-diisopropylphenyl)phosphate and LnCl3(H2O)6 (in a 2:1 ratio) in methanol. Compounds (1)-(3) crystallize in the C2/c space group...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Shalisa M Oburn, Eric Bosch
The synthesis, (1)H and (13)C NMR spectra, and X-ray structures are described for three dialkoxy ethynylnitrobenzenes that differ only in the length of the alkoxy chain, namely 1-ethynyl-2-nitro-4,5-dipropoxybenzene, C14H17NO4, 1,2-dibutoxy-4-ethynyl-5-nitrobenzene, C16H21NO4, and 1-ethynyl-2-nitro-4,5-dipentoxybenzene, C18H25NO4. Despite the subtle changes in molecular structure, the crystal structures of the three compounds display great diversity. Thus, 1-ethynyl-2-nitro-4,5-dipropoxybenzene crystallizes in the trigonal crystal system in the space group R-3, with Z = 18, 1,2-dibutoxy-4-ethynyl-5-nitrobenzene crystallizes in the monoclinic crystal system in the space group P21/c, with Z = 4, and 1-ethynyl-2-nitro-4,5-dipentoxybenzene crystallizes in the triclinic crystal system in the space group P-1, with Z = 2...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Christian Jandl, Alexander Pöthig
The crystal structure of hydroxytropylium chloride, C7H6OH(+)·Cl(-), the hydrochloride salt of tropone, is described, which represents the first crystallographic characterization of an unfunctionalized hydroxytropylium ion. Crystals were obtained serendipitously from a sample of chlorotropylium chloride after partial hydrolysis. This highlights the role of hydroxytropylium ions as an intermediate in the hydrolytic decomposition of halotropylium halides to tropone. The solid-state structure consists of layers, in which the hydroxytropylium and chloride ions interact via both strong hydrogen bonds formed by the hydroxy protons and weaker hydrogen bonds formed by the tropylium protons to produce a two-dimensional network...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Ai Wang, Ulli Englert
Specific short contacts are important in crystal engineering. Hydrogen bonds have been particularly successful and together with halogen bonds can be useful for assembling small molecules or ions into crystals. The ionic constituents in the isomorphous 3,5-dichloropyridinium (3,5-diClPy) tetrahalometallates 3,5-dichloropyridinium tetrachloridozincate(II), (C5H4Cl2N)2[ZnCl4] or (3,5-diClPy)2ZnCl4, 3,5-dichloropyridinium tetrabromidozincate(II), (C5H4Cl2N)2[ZnBr4] or (3,5-diClPy)2ZnBr4, and 3,5-dichloropyridinium tetrabromidocobaltate(II), (C5H4Cl2N)2[CoBr4] or (3,5-diClPy)2CoBr4, arrange according to favourable electrostatic interactions...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Małgorzata Szczesio, Andrzej Olczak, Katarzyna Gobis, Marek L Główka
The search for new tuberculostatics is important considering the occurrence of drug-resistant strains of Mycobacterium tuberculosis. Three polymorphs of N'-(1,3-dithiolan-2-ylidene)-4-nitrobenzohydrazide (a potentially tuberculostatic agent), C10H9N3O3S2, denoted (I1), (I2) and (I3), and the monohydrate of this compound, C10H9N3O3S2·H2O, (I4), have been characterized by single-crystal X-ray diffraction. The conformations of the molecules in all these structures are very similar. Structures (I1), (I2) and (I3) provide an example of packing polymorphism resulting from different intermolecular interactions...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
David K Geiger, H Cristina Geiger, Shawn M Moore, William R Roberts
There are few examples of single-crystal structure determinations of gelators, as gel formation requires that the dissolved gelator self-assemble into a three-dimensional network structure incorporating solvent via noncovalent interactions rather than self-assembly followed by crystallization. In the solid-state structures of the isostructural compounds 4,4'-bis[5-(methoxycarbonyl)pentyloxy]biphenyl (BBO6-Me), C26H34O6, and 4,4'-bis[5-(ethoxycarbonyl)pentyloxy]biphenyl (BBO6-Et), C28H38O6, the molecules sit on a crystallographically imposed center of symmetry, resulting in strictly coplanar phenyl rings...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Viviana Cuartas, Braulio Insuasty, Justo Cobo, Christopher Glidewell
The reaction of 5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde and N-benzylmethylamine under microwave irradiation gives 5-[benzyl(methyl)amino]-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde, C19H19N3O, (I). Subsequent reactions under basic conditions, between (I) and a range of acetophenones, yield the corresponding chalcones. These undergo cyclocondensation reactions with hydrazine to produce reduced bipyrazoles which can be N-formylated with formic acid or N-acetylated with acetic anhydride. The structures of (I) and of representative examples from this reaction sequence are reported, namely the chalcone (E)-3-{5-[benzyl(methyl)amino]-3-methyl-1-phenyl-1H-pyrazol-4-yl}-1-(4-bromophenyl)prop-2-en-1-one, C27H24BrN3O, (II), the N-formyl derivative (3RS)-5'-[benzyl(methyl)amino]-3'-methyl-1',5-diphenyl-3,4-dihydro-1'H,2H-[3,4'-bipyrazole]-2-carbaldehyde, C28H27N5O, (III), and the N-acetyl derivative (3RS)-2-acetyl-5'-[benzyl(methyl)amino]-5-(4-methoxyphenyl)-3'-methyl-1'-phenyl-3,4-dihydro-1'H,2H-[3,4'-bipyrazole], which crystallizes as the ethanol 0...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Angélica Faleiros da Silva Maia, Felipe T Martins, Leonardo da Silva Neto, Rosemeire Brondi Alves, Ângelo De Fátima
The molecular conformation and supramolecular architecture of cocaethylene [systematic name: ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate], C18H23NO4, have been determined for the first time. Cocaethylene is a narcotic produced in vivo when cocaine and ethanol are administered concomitantly. The intra- and intermolecular features of cocaethylene and its less potent narcotic precursor cocaine are very similar. The only molecular difference is in the conformation of the methyl group of the ethoxycarbonyl group...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Valentina Ponomareva, Irina Bagryantseva, Boris Zakharov, Natalia Bulina, Galina Lavrova, Elena Boldyreva
The MxHy(AO4)z acid salts (M = Cs, Rb, K, Na, Li, NH4; A = S, Se, As, P) exhibit ferroelectric properties. The solid acids have low conductivity values and are of interest with regard to their thermal properties and proton conductivity. The crystal structure of caesium dihydrogen orthophosphate monohydrogen orthophosphate dihydrate, Cs3(H1.5PO4)2·2H2O, has been solved. The compound crystallizes in the space group Pbca and forms a structure with strong hydrogen bonds connecting phosphate tetrahedra that agrees well with the IR spectra...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Melissa Hidekel Durán-Palma, Sonia Sanet Mendoza-Barraza, Nancy Evelyn Magaña-Vergara, Francisco Javier Martínez-Martínez, Juan Saulo González-González
Pharmaceutical cocrystals are crystalline solids formed by an active pharmaceutical ingredient and a cocrystal former. The cocrystals 2,6-diaminopyridine (DAP)-piracetam [PIR; systematic name: 2-(2-oxopyrrolidin-1-yl)acetamide] (1/1), C5H7N3·C6H10N2O2, (I), and 2,6-diaminopyridine-theophylline (TEO; systematic name: 1,3-dimethyl-7H-purine-2,6-dione) (1/1), C5H7N3·C7H8N4O2, (II), were prepared by the solvent-assisted grinding method and were characterized by IR spectroscopy and powder X-ray diffraction. Cocrystal (I) crystallized in the orthorhombic space group Pbca and showed a 1:1 stoichiometry...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Mehdi Tazi, Thierry Roisnel, Florence Mongin, William Erb
A new monoclinic polymorph of ferrocenecarboxylic anhydride, [Fe2(C5H5)2(C12H8O3)], was obtained. Three molecules are present in the asymmetric unit, two of them being nearly identical (r.m.s. deviation = 0.11 Å), with the Fe atoms on the same side of the anhydride functional group. In the third molecule, the two Fe atoms are located at opposite sides of the functional group (ferrocene-ferrocene pseudo-torsion angle = 146.2°), a very unsual feature in metallocene anhydrides. A network of weak intermolecular hydrogen bonds was also disclosed...
October 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
C Jandl, S Stegbauer, A Pöthig
We report the synthesis and characterization of a novel 4-(dimethylamino)pyridinium-substituted η(3)-cycloheptatrienide-Pd complex which is free of halide ligands. Diacetonitrile{η(3)-[4-(dimethylamino)pyridinium-1-yl]cycloheptatrienido}palladium(II) bis(tetrafluoroborate), [Pd(C2H3N)2(C14H16N2)](BF4)2, was prepared by the exchange of two bromide ligands for noncoordinating anions, which results in the empty coordination sites being occupied by acetonitrile ligands. As described previously, exchange of only one bromide leads to a dimeric complex, di-μ-bromido-bis({η(3)-[4-(dimethylamino)pyridinium-1-yl]cycloheptatrienido}palladium(II)) bis(tetrafluoroborate) acetonitrile disolvate, [Pd2Br2(C14H16N2)2](BF4)2·2CH3CN, with bridging bromide ligands, and the crystal structure of this compound is also reported here...
September 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Qian Kun Zhou, Ni Ya Li
The Cd(II) three-dimensional coordination poly[[[μ4-1,4-bis(1,2,4-triazol-1-yl)but-2-ene]bis(μ3-5-carboxybenzene-1,3-dicarboxylato)dicadmium(II)] dihydrate], {[Cd2(C9H4O6)2(C8H10N6)]·2H2O}n, (I), has been synthesized by the hydrothermal reaction of Cd(NO3)2·4H2O, benzene-1,3,5-tricarboxylic acid (1,3,5-H3BTC) and 1,4-bis(1,2,4-triazol-1-yl)but-2-ene (1,4-btbe). The IR spectrum suggests the presence of protonated carboxylic acid, deprotonated carboxylate and triazolyl groups. The purity of the bulk sample was confirmed by elemental analysis and X-ray powder diffraction...
September 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Robert Swinton Darious, Packianathan Thomas Muthiah, Franc Perdih
In the salt trimethoprimium ferrocenecarboxylate [systematic name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium ferrocene-1-carboxylate], (C14H19N4O3)[Fe(C5H5)(C6H4O2)], (I), of the antibacterial compound trimethoprim, the carboxylate group interacts with the protonated aminopyrimidine group of trimethoprim via two N-H...O hydrogen bonds, generating a robust R2(2)(8) ring motif (heterosynthon). However, in the cocrystal 4-amino-5-chloro-2,6-dimethylpyrimidine-ferrocene-1-carboxylic acid (1/1), [Fe(C5H5)(C6H5O2)]·C6H8ClN3, (II), the carboxyl-aminopyrimidine interaction [R2(2)(8) motif] is absent...
September 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Miguel Castro, Larry R Falvello, Elena Forcén-Vázquez, Pablo Guerra, Nuha A Al-Kenany, Gema Martínez, Milagros Tomás
The preparation and characterization of the (n)Bu4N(+) salts of two bis-orotate(2-) complexes of cobalt, namely bis(tetra-n-butylammonium) diaquabis(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide-6-carboxylato-κ(2)N(1),O(6))cobalt(II) 1.8-hydrate, (C16H36N)2[Co(C5H2N2O4)2(H2O)2]·1.8H2O, (1), and tetra-n-butylammonium (2,2'-bipyridine-κ(2)N,N')bis(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide-6-carboxylato-κ(2)N(1),O(6))cobalt(III) trihydrate, (C16H36N)[Co(C5H2N2O4)2(C10H8N2)]·3H2O, (2), are reported. The Co(III) complex, (2), which is monoclinic at room temperature, presents a conservative single-crystal-to-single-crystal phase transition below 200 K, producing a triclinic twin...
September 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Khai Nghi Truong, Carina Merkens, Ulli Englert
3-(Pyridin-4-yl)acetylacetone (HacacPy) acts as a pyridine-type ligand towards Cd(II) and Hg(II) halides. With CdBr2, the one-dimensional polymer [Cd(μ-Br)2(HacacPy)Cd(μ-Br)2(HacacPy)2]∞ is obtained in which five- and six-coordinated Cd(II) cations alternate in the chain direction. Reaction of HacacPy with HgBr2 results in [Hg(μ-Br)Br(HacacPy)]∞, a polymer in which each Hg(II) centre is tetracoordinated. In both compounds, each metal(II) cation is N-coordinated by at least one HacacPy ligand. Equimolar reaction between these Cd(II) and Hg(II) derivatives, either conducted in ethanol as solvent or via grinding in the solid state, leads to ligand redistribution and the formation of the well-ordered bimetallic polymer catena-poly[[bromidomercury(II)]-μ-bromido-[aquabis[4-hydroxy-3-(pyridin-4-yl)pent-3-en-2-one]cadmium(II)]-di-μ-bromido], [CdHgBr4(C10H11NO2)2(H2O)]n or [{HgBr}(μ-Br){(HacacPy)2Cd(H2O)}(μ-Br)2]∞...
September 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Thomas Gelbrich, Verena Adamer, Marijan Stefinovic, Andrea Thaler, Ulrich J Griesser
The sotagliflozin molecule exhibits two fundamentally different molecular conformations in form 1 {systematic name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-(4-ethoxybenzyl)phenyl]-6-(methylsulfanyl)tetrahydro-2H-pyran-3,4,5-triol, C21H25ClO5S, (I)} and the monohydrate [C21H25ClO5S·H2O, (II)]. Both crystals display hydrogen-bonded layers formed by intermolecular interactions which involve the three -OH groups of the xyloside fragment of the molecule. The layer architectures of (I) and (II) contain a non-hydrogen-bonded molecule-molecule interaction along the short crystallographic axis (a axis) whose total PIXEL energy exceeds that of each hydrogen-bonded molecule-molecule pair...
September 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
Satish S Bhat, Vidyanand K Revankar, Naveen Shivalingegowda, N K Lokanath
A fluorophore-labelled copper(II) complex, aquabis(dimethylformamide-κO)(perchlorato-κO)[2-(quinolin-2-yl)-1,3-oxazolo[4,5-f][1,10]phenanthroline]copper(II) perchlorate monohydrate, [Cu(ClO4)(C22H12N4O)(C3H7NO)2(H2O)]ClO4·H2O, has been synthesized and characterized. A cyclic hydrogen-bonded water-perchlorate anionic cluster, i.e. [(ClO4)2(H2O)2](2-), has been identified within the structure. Each cyclic anionic cluster unit is interconnected by hydrogen bonding to the cation. The cations join into an infinite hydrogen-bonded chain running in the [010] direction...
September 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
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