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Acta Crystallographica. Section E, Crystallographic Communications

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https://www.readbyqxmd.com/read/29152377/crystal-structure-of-bis-%C3%AE-2-4-bromo-2-2-2-5-bromo-2-oxidobenzylidene-amino-ethyl-sulfanyl-sulfonyl-ethyl-imino-methyl-phenolato-dicopper-ii-dimethylformamide-disolvate
#1
Julia A Rusanova, Dmytro Bederak
The title dinuclear copper(II) complex [Cu2(C18H16Br2N2O4S2)2] was prepared by direct synthesis of a dianionic Schiff base derived from 5-bromo-salicyl-aldehyde and cyste-amine. The discrete mol-ecules lie across inversion centers and crystallize with two di-methyl-formamide (DMF) mol-ecules of crystallization. The unique Cu(II) ion is four-coordinated by two tetra-dentate Schiff base ligands in a distorted square-planar N2O2 environment. In the crystal, short inter-molecular S⋯Br contacts, weak C-H⋯O hydrogen bonds and intra- and inter-molecular π-π stacking inter-actions between rings of the ligand link the components into a two-dimensional network parallel to (010)...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152376/crystal-structure-of-2-3-5-6-tetra-kis-pyridin-2-yl-pyrazine-hydrogen-peroxide-4-75-solvate
#2
Mger A Navasardyan, Stanislav I Bezzubov, Lyudmila G Kuz'mina, Petr V Prikhodchenko, Andrei V Churakov
The structure of the title co-crystal, C24H16N6·4.75H2O2, consists of a 2,3,5,6-tetra-kis-(pyridin-2-yl)pyrazine coformer and hydrogen peroxide solvent mol-ecules in an overall ratio of 1:4.75. Three of the six H2O2 mol-ecules modelled in the structure were found to be cross-orientationally disordered over two positions with occupancy ratios 0.846 (9):0.154 (9), 0.75 (2):0.25 (2), and 0.891 (9):0.109 (9). In the crystal, all of the peroxide mol-ecules are linked into hydrogen-bonded chains that propagate parallel to the a axis...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152375/crystal-structure-of-diethyl-3-3-2-fluoro-phen-yl-methyl-idene-bis-1h-indole-2-carboxyl-ate
#3
Xin-Hua Lu, Hong-Shun Sun, Yuan Cai, Lu-Lu Chen, Yang-Feng Chen
In the title compound, C29H25FN2O4, the mean planes of the two indole ring systems (r.m.s. deviations = 0.1392 and 0.0115 Å) are approximately perpendicular to one another, subtending a dihedral angle of 86.0 (5)°; the benzene ring is twisted with respect to the mean planes of the two indole ring systems by 83.3 (2) and 88.1 (4)°, respectively. In the crystal, pairs of N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers, which are further linked by N-H⋯O hydrogen bonds into supra-molecular chains propagating along the [101] direction...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152374/crystal-structure-of-bis-pyridine-4-carbo-thio-amide-%C3%AE%C2%BAn-1-bis-thio-cyanato-%C3%AE%C2%BAn-cobalt-ii-methanol-monosolvate
#4
Tristan Neumann, Inke Jess, Christian Näther
The asymmetric unit of the title compound, [Co(NCS)2(C6H6NS)4]·CH3OH, consists of one cobalt(II) cation, two thio-cyanate anions, four pyridine-4-carbo-thio-amide ligands and one methanol mol-ecule that are located in general positions. The Co(II) cations are coordinated by two terminal N-bonding thio-cyanate anions and four N-bonding pyridine-4-carbo-thio-amide ligands, resulting in discrete and slightly distorted octa-hedral complexes. These complexes are linked into a three-dimensional network via inter-molecular N-H⋯S hydrogen bonding between the amino H atoms and the thio-cyanate and pyridine-4-carbo-thio-amide S atoms...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152373/a-two-dimensional-copper-i-coordination-polymer-based-on-1-2-cyclo-hexyl-sulfan-yl-eth-yl-pyridin-2-1h-one
#5
Hyunjin Park, Jineun Kim, Hansu Im, Tae Ho Kim
The reaction of copper(I) iodide with 1-[2-(cyclo-hexyl-sulfan-yl)eth-yl]pyridin-2(1H)-one (L, C13H19NOS) in aceto-nitrile/di-chloro-methane results in a crystalline coordination polymer, namely poly[bis-{μ2-1-[2-(cyclo-hexyl-sulfan-yl)eth-yl]pyridin-2(1H)-one}tetra-μ3-iodido-tetra-copper(I)], [Cu4I4L2] n . The asymmetric unit comprises two ligand mol-ecules, four copper(I) ions and four iodide ions. Inter-estingly, the O atoms are bound to the soft copper(I) ions. The stair-step clusters of Cu and I atoms in the asymmetric unit are linked repeatedly, giving rise to infinite chains along [100]...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152372/synthesis-and-crystal-structure-of-a-two-dimensional-co-ii-coordination-polymer-poly-%C3%AE-3-3-carb-oxy-benzoato-%C3%AE-2-5-pyridin-4-yl-1h-2-h-3-3-bi-1-2-4-triazole-cobalt-ii
#6
Chao-Jun Du, Xiao-Na Zhao, Bao-Yong Chen
In the title compound, [Co(C8H5O4)(C9H6N7)] n , the divalent Co(II) atom is six-coordinated to three N atoms from two symmetrical 5-(pyridin-4-yl)-1H,2'H-3,3'-bi[1,2,4-triazole] (H2pyttz) ligands and three O atoms from three symmetrical 3-carb-oxy-benzoate (Hbdic) ligands, leading to a distorted {CoN3O3} octa-hedral coordination environment. Two Co(II) cations are linked by four bridging carboxyl-ate groups to generate a dinuclear [Co2(CO2)4] unit. The dinuclear units are further connected into a chain along [010] via the Hbdic ligands...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152371/crystal-structures-of-the-solid-solutions-na3zn0-912cd0-088b5o10-and-na3zn0-845mg0-155b5o10
#7
Xue-An Chen, Ya-Hua Zhang, Xin-An Chang, Wei-Qiang Xiao
Two new penta-borates, tris-odium zinc cadmium penta-borate, Na3Zn0.912Cd0.088B5O10, and tris-odium zinc magnesium penta-borate, Na3Zn0.845Mg0.155B5O10, have been synthesized by high-temperature solution reactions at 1023 K. Their crystal structures were determined by single-crystal X-ray diffraction. Both solid solutions crystallize in the ortho-rhom-bic form of the parent compound Na3ZnB5O10 (space group type Pbca, Z = 8) and contain the double ring [B5O10](5-) anion composed of one BO4 tetra-hedron and four BO3 triangles as the basic structural motif...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152370/unusual-thermolysis-of-aza-cyclic-allene-under-microwave-conditions-crystal-structure-of-3rs-3asr-8rs-8ars-methyl-5-6-dimeth-oxy-3a-10-dimethyl-1-phenyl-3-3a-8-8a-tetra-hydro-3-8-epimino-methano-cyclo-penta-a-indene-2-carboxyl-ate-from-synchrotron-x-ray-diffraction
#8
Le Tuan Anh, Alexander A Titov, Maxim S Kobzev, Leonid G Voskressensky, Alexey V Varlamov, Pavel V Dorovatovskii, Victor N Khrustalev
The title compound, C25H27NO4 (I), the product of the unusual thermolysis of aza-cyclic allene methyl 10,11-dimeth-oxy-3,8-dimethyl-6-phenyl-3-aza-benzo[d]cyclo-deca-4,6,7-triene-5-carboxyl-ate, represents a bicyclic heterosystem and crystallizes in the monoclinic space group P21/c with three crystallographically independent mol-ecules in the unit cell. These independent mol-ecules adopt very similar geometries and differ only in the conformations of the two meth-oxy substituents on the benzene ring. In two of the three independent mol-ecules, both meth-oxy groups are almost coplanar with the benzene ring [the C-C-O-Me torsion angles are 10...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152369/crystal-structure-of-tetra-iso-butyl-thiuram-di-sulfide
#9
Patricia R Fontenot, Bo Wang, Yueli Chen, James P Donahue
Tetra-kis(2-methyl-prop-yl)thio-per-oxy-dicarbonic di-amide, or tetra-iso-butyl-thiuram di-sulfide, C18H36N2S4, crystallizes in a general position in the triclinic space group P-1 but shows pseudo-C2 symmetry about the di-sulfide bond. The C-S-S-C torsion angle [-85.81 (2)°] and the dihedral angle between the two NCS2 mean planes [85.91 (5)°] are within the range observed for this compound type. Multiple intra- and inter-molecular S⋯H-C close contacts appear to play a role in assisting the specific conformation of the pendant isobutyl groups and the packing arrangement of mol-ecules within the cell...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152368/synthesis-crystal-structure-and-hirshfeld-surface-analysis-of-a-polymeric-bis-muthate-iii-halide-complex-c6h6n3-2-bicl5-%C3%A2-2h2o
#10
Chaima Boukoum, Zouhaier Aloui, Valeria Ferretti, Sonia Abid
The synthesis and the crystal structure of a new halide-bridged polymer, namely catena-poly[bis-(1,2,3-benzotriazolium) [[tetra-chlorido-bis-muth(III)]-μ-chlorido] dihydrate], {(C6H6N3)2[BiCl5]·2H2O} n are reported. The structure comprises polyanionic zigzag chains of formula [(BiCl5)(2-)] n running along the c-axis direction. The 1,2,3-benzotriazolium cations are linked between these polymer chains, via the water mol-ecules, giving rise to left- and right-handed helical chains. Hirshfeld surface analysis and fingerprint plots were used to decode the inter-molecular inter-actions in the crystal network and determine the contribution of the component units for the construction of the three-dimensional architecture...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152367/crystal-structure-of-poly-tetra-%C3%AE-cyanido-ethanol-bis-2-iodo-pyrazine-digold-i-iron-ii
#11
Bin Fei, Olesia I Kucheriv, Inna I Tokmenko, Kateryna V Terebilenko, Il'ya A Gural'skiy
In the title polymeric complex, [Au2Fe(CN)4(C4H3IN2)2(C2H6O)] n , the Fe(II) cation is coordinated by two iodo-pyrazine mol-ecules, one ethanol mol-ecule and three di-cyano-aurate anions in a distorted N5O octa-hedral geometry. In the crystal, the di-cyano-aurate anions bridge the Fe(II) cations to form polymeric chains propagating along the b-axis direction. Stabilization of the crystal structure is provided by O-H⋯N hydrogen bonds and π-π stacking between parallel iodo-pyrazine rings of neighbouring chains, the centroid-centroid distances being 3...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152366/crystal-structure-of-4-6-dimethyl-2-3-4-5-trihy-droxy-6-hy-droxy-meth-yl-tetra-hydro-2h-pyran-2-yl-sulfan-yl-nicotino-nitrile
#12
Doaa M Masoud, Sherif F Hammad, Galal H Elgemeie, Peter G Jones
In the title compound, C14H18N2O5S, the C-S bond lengths are unequal, with S-Cglucose = 1.8016 (15) Å and S-Cpyrid-yl = 1.7723 (13) Å. The hydro-philic glucose residues lie in the regions z ≃ 0.25 and 0.75. Four classical hydrogen bonds link the mol-ecules to form layers parallel to the ab plane, from which the pyridyl rings project; pyridyl ring stacking parallel to the a axis links adjacent layers.
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152365/crystal-structure-and-hirshfield-analysis-of-the-4-di-methyl-amino-pyridine-adduct-of-4-meth-oxy-phenyl-borane
#13
Jesse Shooter, Caleb J Allen, Colby W K Tinsley, Lev N Zakharov, Eric R Abbey
The title compound [systematic name: 4-(di-methyl-amino)-pyridine-4-meth-oxy-phenyl-borane (1/1)], C14H19BN2O, contains two independent mol-ecules in the asymmetric unit. Both molecules exhibit coplanar, mostly sp(2)-hybridized meth-oxy and di-methyl-amino substituents on their respective aromatic rings, consistent with π-donation into the aromatic systems. The B-H groups exhibit an intra-molecular close contact with a C-H group of the pyridine ring, which may be evidence of electrostatic attraction between the hydridic B-H and the electropositive aromatic C-H...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152364/a-2-1-co-crystal-of-3-5-di-bromo-4-cyano-benzoic-acid-and-anthracene
#14
Wayland E Noland, Janel L Rieger, Zoe H Tu, Kenneth J Tritch
The title co-crystal, C8H3Br2NO2·0.5C14H10, was self-assembled from a 2:1 mixture of the components in slowly evaporating di-chloro-methane. The mol-ecules adopt a sheet structure parallel to (1-12) in which carb-oxy hydrogen-bonded dimers and anthracene mol-ecules stagger in both dimensions. Within the sheets, six individual cyano acid mol-ecules surround each anthracene mol-ecule. Cyano acid mol-ecules form one of the two possible R2(2)(10) rings between neighboring cyano and bromo groups. Compared to the di-chloro analog [Britton (2012 ▸)...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152363/a-new-lanthanum-iii-complex-containing-acetyl-acetone-and-1h-imidazole
#15
Atsuya Koizumi, Takuya Hasegawa, Atsushi Itadani, Kenji Toda, Taoyun Zhu, Mineo Sato
In the title complex, di-aqua-(1H-imidazole-κN(3))(nitrato-κ(2)O,O')bis-(4-oxo-pent-2-en-2-olato-κ(2)O,O')lanthanum(III), [La(C5H7O2)2(NO3)(C3H4N2)(H2O)2], the La atom is coordinated by eight O atoms of two acetyl-acetonate (acac) anions acting as bidentate ligands, two water mol-ecule as monodentate ligands, one nitrate anions as a bidentate ligand and one N atom of an imidazolate (ImH) molecule as a monodentate ligand. Thus, the coordination number of the La atom is nine in a monocapped square anti-prismatic polyhedron...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152362/crystal-structure-of-2-4-6-tri-methyl-benzoic-anhydride
#16
Michael A Land, Katherine N Robertson, Jason A C Clyburne
The title compound, C20H22O3, was formed in the reaction between 2,4,6-tri-methyl-benzoic acid and N,N-diiso-propyl-ethyl-amine in the presence of 1,3-di-chloro-1,3-bis-(di-methyl-amino)-propenium hydrogen dichloride, and was recrystallized from diethyl ether solution. It is the first exclusively alkyl-substituted benzoic anhydride to have been structurally characterized. The asymmetric unit consists of a half mol-ecule, the other half of which is generated by twofold rotation symmetry; the dihedral angle between the symmetry-related aromatic rings is 54...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152361/a-new-approach-to-alkaloid-like-systems-synthesis-and-crystal-structure-of-1-2-acetyl-11-meth-oxy-5-6-di-hydro-1-3-dioxolo-4-5-g-pyrrolo-2-1-a-isoquinolin-1-yl-propan-2-one
#17
Le Tuan Anh, Alexander A Titov, Reza Samavati, Leonid G Voskressensky, Alexey V Varlamov, Victor N Khrustalev
The title compound, C19H19NO5, (I), is the product of a domino reaction between cotarnine chloride and acetyl-acetylene catalysed by copper(I) iodide. The mol-ecule of (I) comprises a fused tetra-cyclic system containing two terminal five-membered rings (pyrrole and 1,3-dioxole) and two central six-membered rings (di-hydro-pyridine and benzene). The five-membered 1,3-dioxole ring has an envelope conformation and the central six-membered di-hydro-pyridine ring adopts a twist-boat conformation. The acyl substituent is almost coplanar with the pyrrole ring, whereas the meth-oxy substituent is twisted by 27...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152360/the-crystal-structures-of-two-isomers-of-5-phenyl-iso-thia-zol-yl-1-3-4-oxa-thia-zol-2-one
#18
Shuguang Zhu, Melbourne J Schriver, Arthur D Hendsbee, Jason D Masuda
The syntheses and crystal structures of two isomers of phenyl iso-thia-zolyl oxa-thia-zolone, C11H6N2O2S2, are described [systematic names: 5-(3-phenyl-iso-thia-zol-5-yl)-1,3,4-oxa-thia-zol-2-one, (I), and 5-(3-phenyl-iso-thia-zol-4-yl)-1,3,4-oxa-thia-zol-2-one, (II)]. There are two almost planar (r.m.s. deviations = 0.032 and 0.063 Å) mol-ecules of isomer (I) in the asymmetric unit, which form centrosymmetric tetra-mers linked by strong S⋯N [3.072 (2) Å] and S⋯O contacts [3.089 (1) Å]. The tetra-mers are π-stacked parallel to the a-axis direction...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152359/crystal-structure-of-bis-bis-4-azaniumylphenyl-sulfone-tetranitrate-monohydrate
#19
Amani Hind Benahsene, Lamia Bendjeddou, Hocine Merazig
In the title compound, the hydrated tetra-(nitrate) salt of dapsone (4,4'-di-amino-diphenyl-sulfone), 2C12H14N2O2S(2+)·4NO3(-)·H2O {alternative name: bis[bis-(4,4'-di-aza-niumylphen-yl) sulfone] tetra-nitrate monohydrate}, the cations are conformationally similar, with comparable dihedral angles between the two benzene rings in each of 70.03 (18) and 69.69 (19)°. In the crystal, mixed cation-anion-water mol-ecule layers lying parallel to the (001) plane are formed through N-H⋯O, O-H⋯O and C-H⋯O hydrogen-bonding inter-actions and these layers are further extended into an overall three-dimensional supra-molecular network structure...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/29152358/4-benzyl-1-4-nitro-phen-yl-1h-1-2-3-triazole-crystal-structure-and-hirshfeld-analysis
#20
Julio Zukerman-Schpector, Sofia Dallasta Pedroso, Lucas Sousa Madureira, Márcio Weber Paixão, Akbar Ali, Edward R T Tiekink
The mol-ecule in the title compound, C15H12N4O2, has a twisted L-shape with the dihedral angle between the aromatic rings of the N-bound benzene and C-bound benzyl groups being 70.60 (9)°. The nitro group is co-planar with the benzene ring to which it is connected [C-C-N-O torsion angle = 0.4 (3)°]. The three-dimensional packing is stabilized by a combination of methyl-ene-C-H⋯O(nitro), methyl-ene-C-H⋯π(phen-yl), phenyl-C-H⋯π(triazol-yl) and nitro-O⋯π(nitro-benzene) inter-actions, along with weak π(triazol-yl)-π(nitrobenzene) contacts [inter-centroid distance = 3...
November 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
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