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Acta Crystallographica. Section E, Crystallographic Communications

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https://www.readbyqxmd.com/read/30225137/crystal-structure-of-bis-pivaloyl-hydroxamato-%C3%AE%C2%BA-2-o-o-copper-ii
#1
Kateryna Goleva, Dina Naumova, Anna Pavlishchuk, Anthony W Addison, Matthias Zeller
Reaction of copper(II) nitrate with pivaloyl-hydroxamic acid yielded the title compound, [Cu(pivHA)2 ] (where pivHA- is pivaloyl hydroxamate, C5 H10 NO2 ). The centrosymmetric mononuclear complex consists of a CuII ion, which is located on a center of inversion, with two coordinated pivaloyl hydroxamate monoanions. The CuII ion has a square-planar coordination environment consisting of four O atoms - two carbonyl O atoms and two hydroxamate O atoms from two hydroxamate pivHA- ligands. The pivHA- anions are coordinated to copper(II) in a trans -mode, forming two five-membered O , O '-chelate rings...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225136/crystal-structure-of-tetra-kis-%C3%AE-2-e-2-4-di-bromo-6-2-pyridin-2-yl-eth-yl-imino-meth-yl-phen-olato-trizinc-bis-perchlorate-aceto-nitrile-disolvate
#2
Ugochukwu Okeke, Raymond Otchere, Yilma Gultneh, Ray J Butcher
The title compound, [Zn3 (C14 H11 Br2 N2 O)4 ](ClO4 )2 ·2CH3 CN, crystallizes as a symmetrical trinuclear cation with all three metal atoms being located on a twofold rotation axis. It contains a tetra-hedral ZnII atom that bridges two six-coordinate ZnII atoms. The complex contains N- and O-donor atoms of four tridentate 2,4-di-bromo-6-{[2-(pyridin-2-yl)eth-yl]imino-meth-yl}phenolate ligands. The ratio of ZnII atoms to ligands is 3:4. The two terminal ZnII cations adopt distorted octa-hedral geometries and the central ZnII cation adopts a distorted tetra-hedral geometry...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225135/crystal-structure-of-s-1-o-tert-butyl-diphenyl-silylglycerol-eight-chiral-mol-ecules-in-a-triclinic-cell
#3
Bogdan Doboszewski, Alexander Y Nazarenko, Victor N Nemykin, Maria Joselice E Silva
The asymmetric unit of the title compound {systematic name: 3-[( tert -butyl-diphenyl-sil-yl)-oxy]propane-1,2-diol, C19 H26 O3 Si}, contains eight chiral mol-ecules ( Z ' = 8). These mol-ecules are connected via a complex system of hydrogen bonds into an infinite assembly along the [100] axis; hydro-phobic tert -butyl and phenyl groups form an external coating of the assembly. These assemblies are packed by weak inter-molecular inter-actions in a peculiar formation resembling a 'header bond' masonry brick wall...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225134/crystal-structure-of-the-1-3-dimesityl-1-h-imidazol-3-ium-2-yl-methano-lato-copper-ii-chloride-dimer-insertion-of-formaldehyde-into-a-copper-carbene-bond
#4
Christopher A Dodds, Alan R Kennedy
The crystal structure of bis-[μ-(1,3-dimesityl-1 H -imidazol-3-ium-2-yl)methano-lato-κ2 O : O ]bis-[di-chlorido-copper(II)], [Cu2 Cl4 (C22 H26 N2 O)2 ], is reported. The complex is assumed to have formed via the insertion of formaldehyde into the copper-carbon bond in an N-heterocyclic carbene complex of copper(I) chloride. The structure of the binuclear mol-ecule possesses a crystallographic-ally centrosymmetric Cu2 O2 central core with the O atoms bridging between the CuII atoms and thus Z ' = 0.5. The copper centres are further ligated by two chloride ligands, resulting in the CuII atoms residing in a distorted square-planar environment...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225133/crystal-structure-of-ti-8-bi-9-o-0-25-containing-inter-stitial-oxygen-atoms
#5
Hisanori Yamane, Keita Hiraka
Single crystals of Ti8 Bi9 O0.25 , titanium bis-muth oxide (8/9/0.25), were obtained from a sample prepared by heating a mixture of Ti, TiO2 and Bi powders in an Ar atmosphere. Single-crystal X-ray analysis revealed that the introduction of O atoms into the structure of Ti8 Bi9 retains the space-group type P 4/ nmm . The oxygen site is located within a Ti4 tetra-hedron (point group symmetry m 2) that is vacant in the Ti8 Bi9 crystal structure. The occupancy of this site is 0.25 (4), and the O-Ti distance is 1...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225132/inversion-dimers-dominate-the-crystal-packing-in-the-structure-of-trimethyl-citrate-trimethyl-2-hy-droxy-propane-1-2-3-tri-carboxyl-ate
#6
Rami Y Morjan, Said M El-Kurdi, Jannat N Azarah, Neda A Eleiwa, Omar S Abu-Teim, Adel M Awadallah, James Raftery, John M Gardiner
Trimethyl citrate, C9 H14 O7 (systematic name: trimethyl 2-hy-droxy-propane-1,2,3-tri-carboxyl-ate), 2 , was prepared by the esterification of citric acid and methanol in the presence of thionyl chloride at 273 K. The bond lengths and angles in 2 compare closely with those observed in citric acid. The C-C bonds adjacent to the terminal carboxyl groups are significantly shorter than those around the central C atom. The central carboxyl-ate group and the hy-droxy group occur in the normal planar arrangement with an r...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225131/na-1-85-mg-1-85-in-1-15-po-4-3-and-ag-1-69-mg-1-69-in-1-31-po-4-3-with-alluaudite-type-structures
#7
Ahmed Ould Saleck, Abderrazzak Assani, Mohamed Saadi, Cyrille Mercier, Claudine Follet, Lahcen El Ammari
Single crystals of two new phosphates, sodium magnesium indium(III) tris-(orthophosphate) and silver magnesium indium(III) tris-(orthophosphate), were obtained from solid-state reactions. The two phosphates are isotypic and exhibit alluaudite-type structures. They are characterized by a cationic disorder of the Mg and In sites and a partial occupation of the Na and Ag sites, respectively. The structure of both phosphates is made up of chains of edge-sharing [(Mg,In)O6 ] octa-hedra extending parallel to [10]...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225130/a-resonance-assisted-intra-molecular-hydrogen-bond-in-compounds-containing-2-hy-droxy-3-5-di-nitro-benzoic-acid-and-its-various-deprotonated-forms-redetermination-of-several-related-structures
#8
Jan Fábry
A large number of structural determinations of compounds containing 2-hy-droxy-3,5-di-nitro-benzoic acid ( I ) and its various deprotonated forms, 2-hy-droxy-3,5-di-nitro-benzoate ( II ) or 2-carb-oxy-4,6-di-nitro-phenolate ( III ), are biased. The reason for the bias follows from incorrectly applied constraints or restraints on the bridging hydrogen , which is involved in the intra-molecular hydrogen bond between the neighbouring carb-oxy-lic/carboxyl-ate and oxo/hy-droxy groups. This hydrogen bond belongs to the category of resonance-assisted hydrogen bonds...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225129/structural-characterization-and-dft-study-of-bis-s-2-2-hy-droxy-benz-yl-amino-3-4-hy-droxy-phen-yl-propano-ato-%C3%AE%C2%BA-2-n-o-1-10-phenanthroline-%C3%AE%C2%BA-2-n-n-cadmium-ii-tetra-hydrate
#9
Md Serajul Haque Faizi, Necmi Dege, James Pogrebetsky, Turganbay S Iskenderov
In the title compound, [Cd(C16 H16 O3 )2 (C12 H8 N2 )]·4H2 O, the Cd ion lies on a twofold rotation axis and is chelated by two monodeprotonated residues of the l-tyrosine-derived ligand ( S )-2-[(2-hy-droxy-benz-yl)amino]-3-(4-hy-droxy-phen-yl)propanoic acid ( L ) in a κ2 N , O amino acid chelating mode, exhibiting an ( N , N ')- trans disposition, and by 1,10-phenanthroline in a κ2 N , N ' mode. The latter ligand is also located about the twofold rotation axis that bisects the central six-members ring...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225128/crystal-structure-of-3-tri-phenyl-phosphoranyl-idene-2-5-di-hydro-furan-2-5-dione-tetra-hydro-furan-monosolvate
#10
Almaz Zagidullin, Daut Islamov, Elena Oshchepkova, Peter Lonnecke, Vasili Miluykov
The title pseudo-polymorph of 3-(tri-phenyl-phospho-ranyl-idene)-2,5-di-hydro-furan-2,5-dione crystallizes with a tetra-hydro-furan solvent mol-ecule, viz . C22 H17 O3 P·C4 H8 O. The succinic anhydride ring is approximately planar (r.m.s. deviation = 0.032 Å). The tetra-hydro-furan mol-ecule is disordered over two orientations about a pseudo-twofold axis with refined occupancy ratio 0.718 (4):0.282 (4). In the crystal, C-H⋯O hydrogen bonds link mol-ecules of the di-hydro-furan-2,5-dione derivative into chains parallel to the b axis and arranged into layers stacked along [100] alternating with hydrogen-bonded tetra-hydro-furan layers...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225127/crystal-structures-of-chiral-2-bis-2-chloro-eth-yl-amino-1-3-2-oxaza-phospho-lidin-2-one-derivatives-for-the-absolute-configuration-at-phospho-rus
#11
Laurence N Rohde, Matthias Zeller, John A Jackson
'Nitro-gen mustard' bis-(2-chloro-eth-yl)amine derivatives (2 R ,4 S ,5 R )- and (2 S ,4 S ,5 R )-2-[bis-(2-chloro-eth-yl)amino]-3,4-dimethyl-5-phenyl-1,3,2-oxaza-phos-pho-lidin-2-one ( 2a and 2b , respectively), C14 H21 Cl2 N2 O2 P, and (2 R ,4 R )- and (2 S ,4 R )-2-[bis-(2-chloro-eth-yl)amino]-4-isobutyl-1,3,2-oxaza-phospho-lidin-2-one ( 3a and 3b , respectively), C10 H21 Cl2 N2 O2 P, were synthesized as a mixture of diastereomers through a 1:1 reaction of enanti-omerically pure chiral amino alcohols with bis-(2-chloro-eth-yl)phospho-ramidic dichloride...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225126/crystal-structures-of-the-hexa-fluorido-phosphate-salts-of-the-isomeric-2-3-and-4-cyano-1-methyl-pyridinium-cations-and-determination-of-solid-state-inter-action-energies
#12
Joel T Mague, Erin Larrabee, David Olivier, Francesca Vaccaro, Kevin E Riley, Lynn V Koplitz
The synthesis and crystal structures of the isomeric mol-ecular salts 2-, 3- and 4-cyano-1-methyl-pyridinium hexa-fluorido-phosphate, C7 H7 N2 + ·PF6 - , are reported. In 2-cyano-1-methyl-pyridinium hexa-fluorido-phosphate, C-H⋯F hydrogen bonds form chains extending along the c -axis direction, which are associated through C-H⋯F hydrogen bonds and P-F⋯π(ring) inter-actions into stepped layers. For 3-cyano-1-methyl-pyridinium hexa-fluorido-phosphate, corrugated sheets parallel to [001] are generated by C-H⋯F hydrogen bonds and P-F⋯π(ring) inter-actions...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225125/crystal-structure-of-2-hy-droxy-3-prop-2-yn-1-yl-naphthalene-1-4-dione
#13
Isidório Raquel Geralda, Ottoni Flaviano Melo, Alves Ricardo José, Speziali Nivaldo Lúcio
The naphtho-quinone unit of the title compound, C13 H8 O3 , is essentially planar, with an r.m.s. deviation of 0.013 Å for the non-H atoms. The essentially linear propargyl group is tilted by ca 113° relative to the naphtho-quinone plane. In the crystal, mol-ecules are linked via a pair of O-H⋯O hydrogen bonds, forming an inversion dimer. The dimers are further linked via pairs of C-H⋯O hydrogen bonds into a tape structure along [20]. No π-π stacking is observed in the present case as it could be expected for naphtho-quinone derivatives...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225124/crystal-structure-of-sodium-1-s-d-mannit-1-yl-sulfonate
#14
Alan H Haines, David L Hughes
The title salt, Na+ ·C6 H13 O9 S- [systematic name: sodium (1 S ,2 S ,3 S ,4 R ,5 R )-1,2,3,4,5,6-hexa-hydroxy-hexane-1-sulfonate], is formed by reaction of d-mannose with sodium bis-ulfite (sodium hydrogen sulfite) in water. The anion has an open-chain structure with the S atom and the C atoms of the carbohydrate chain forming an essentially planar zigzag chain in which the absolute values of the torsion angles lie between 173.6 (2) and 179.9 (3)°. The sodium cations are penta--coordinated by O atoms, with one link to a carbohydrate O atom and four to O atoms of sulfonate residues in separate anions, thus creating a three-dimensional network...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225123/crystal-structure-and-hirshfeld-surface-analysis-of-the-1-3-adduct-of-tetra-aqua-trinitrato-neodymium-iii-with-3-amino-1-2-4-triazine
#15
Ramalingam Sangeetha, Kasthuri Balasubramani, Savaridasson Jose Kavitha, Madhukumar Hemamalini
In the title compound, [Nd(NO3 )3 (H2 O)4 ]·3C3 H4 N4 , neodymium is ten-coordinate with a distorted bicapped square-anti-prismatic geometry formed from six O atoms from three nitrate ions and four O atoms from four coordinated water mol-ecules. The structure also contains neutral 3-amino-1,2,4-triazine mol-ecules which are not coordinated to the central metal atom. The coordinated water mol-ecules and nitrate ions of adjacent complexes are linked by O-H⋯O hydrogen bonds to form cyclic R 2 2 (8) ring motifs, which in turn are further connected via hydrogen bonds to generate a sheet-like structure...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225122/crystal-structure-and-theoretical-studies-of-two-%C3%AF-conjugated-fused-ring-chalcones-e-1-anthra-cen-9-yl-3-9-ethyl-9-h-carbazol-3-yl-prop-2-en-1-one-and-e-1-anthracen-9-yl-3-4-9-h-carbazol-9-yl-phen-yl-prop-2-en-1-one
#16
Dian Alwani Zainuri, Ibrahim Abdul Razak, Suhana Arshad
The title chalcones, C31 H23 NO and C35 H23 NO, were synthesized via Claisen-Schmidt condensation reactions. Both structures were solved and refined using single-crystal X-ray diffraction data and optimized at the ground state using the density functional theory (DFT) method with the B3LYP/6-311++G(d,p) level. In the crystals, π-π inter-ations and weak C-H⋯O and C-H⋯π inter-actions are observed. The effect of these inter-molecular inter-actions in the solid state can be seen by the difference between the experimental and theoretical optimized geometrical parameters...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225121/mol-ecular-and-crystal-structure-of-methyl-4-methyl-2-2-dioxo-1-h-2%C3%AE-6-1-benzo-thia-zine-3-carboxyl-ate
#17
Svitlana Shishkina, Igor Ukrainets, Ganna Hamza, Lina Grinevich
The title compound, C11 H11 NO4 S, possesses weak analgesic properties and is a source compound for the synthesis of highly active analgesic and anti-inflammatory compounds. The benzo-thia-zine ring adopts a conformation intermediate between twist-boat and sofa. The ester substituent is turned towards the endocyclic double bond because of steric repulsion. In the crystal, the mol-ecules form columns along the [001] direction, bound by N-H⋯O hydrogen bonds and stacking inter-actions.
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225120/bis-3-carbamoylpyridin-1-ium-phosphite-mono-hydrate
#18
Jan Fábry
Two of the constituent mol-ecules in the title structure, 2C6 H7 N2 O+ ·HPO3 2- ·H2 O, i.e. the phosphite anion and the water mol-ecule, are situated on a symmetry plane. The mol-ecules are held together by moderate N-H⋯O and O-H⋯N, and weak O-H⋯O and C-H⋯Ocarbon-yl hydrogen bonds in which the amide and secondary amine groups, and the water molecules are involved. The structural features are usual, among them the H atom bonded to the P atom avoids hydrogen bonding.
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225119/crystal-structure-and-hirshfeld-surface-analysis-of-e-5-phenyl-3-pyridin-4-yl-methyl-idene-amino-thia-zolidin-2-iminium-bromide-monohydrate
#19
Mehmet Akkurt, Abel M Maharramov, Gulnara Sh Duruskari, Flavien A A Toze, Ali N Khalilov
In the cation of the title salt, C15 H15 N4 S+ ·Br- ·H2 O, the central thia-zolidine ring adopts an envelope conformation with puckering parameters Q (2) = 0.279 (4) Å and φ(2) = 222.5 (9)°. The mean plane of the thia-zolidine ring makes dihedral angles of 12.4 (2) and 66.8 (3)° with the pyridine and phenyl rings, respectively. The pyridine ring in the title mol-ecule is essentially planar (r.m.s deviation = 0.005 Å). In the crystal, the cations, anions and water mol-ecules are linked into a three-dimensional network, which forms cross layers parallel to the (120) and (20) planes via O-H⋯Br, N-H⋯Br and N-H⋯N hydrogen bonds...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30225118/crystal-structure-of-methanol-%C3%AE%C2%BA-o-5-10-15-20-tetra-kis-2-amino-phen-yl-porphyrinato-%C3%AE%C2%BA-4-n-zinc-ii-chloro-form-methanol-1-1-1
#20
Lisa Leben, Christian Näther, Rainer Herges
In the crystal structure of the title compound, [Zn(C44 H32 N8 )(CH3 OH)]·CHCl3 ·CH3 OH, the ZnII cation is coordinated by four porphyrin N and one methanol O atom within a slightly distorted square-pyramidal environment and is shifted out of the porphyrin plane towards the direction of the methanol mol-ecule. The methyl group of the coordinating methanol mol-ecule is disordered over two sets of sites. The porphyrin backbone is nearly planar and the phenyl rings are almost perpendicular to the porphyrin plane...
September 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
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