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Acta Crystallographica. Section C, Structural Chemistry

Ning Li, Xianyong Bai, Lianshuang Zhang, Yun Hou
3,5-Bis(arylidene)-4-piperidone (BAP) derivatives display good antitumour and anti-inflammatory activities because of their double α,β-unsaturated ketone structural characteristics. If N-benzenesulfonyl substituents are introduced into BAPs, the configuration of the BAPs would change significantly and their anti-inflammatory activities should improve. Four N-benzenesulfonyl BAPs, namely (3E,5E)-1-(4-methylbenzenesulfonyl)-3,5-bis[4-(trifluoromethyl)benzylidene]piperidin-4-one dichloromethane monosolvate, C28 H21 F6 NO3 S·CH2 Cl2 , (4), (3E,5E)-1-(4-fluorobenzenesulfonyl)-3,5-bis[4-(trifluoromethyl)benzylidene]piperidin-4-one, C27 H18 F7 NO3 S, (5), (3E,5E)-1-(4-nitrobenzenesulfonyl)-3,5-bis[4-(trifluoromethyl)benzylidene]piperidin-4-one, C27 H18 F6 N2 O5 S, (6), and (3E,5E)-1-(4-cyanobenzenesulfonyl)-3,5-bis[4-(trifluoromethyl)benzylidene]piperidin-4-one dichloromethane monosolvate, C28 H18 F6 N2 O3 S·CH2 Cl2 , (7), were prepared by Claisen-Schmidt condensation and N-sulfonylation...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Andrew J Cigler, James A Kaduk
New compounds of the type LiMHC6 H5 O7 (M = Li, Na, K, Rb) have been prepared from the metal carbonates and citric acid in solution. The crystal structures have been solved and refined using laboratory powder X-ray diffraction data, and optimized using density functional techniques. The compounds crystallize in the triclinic space group P-1 and are nearly isostructural. The structures are lamellar, with the layers in the ab plane. The boundaries of the layers consist of hydrophobic methylene groups and very strong intermolecular O-H...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Masaaki Tsubonoya, Akitaka Murofushi, Shigefumi Yamamura, Yoko Sugawara
Disodium guanosine 5'-monophosphate was reported previously to crystallize as both the tetrahydrate and the heptahydrate. We herein report a determination of the molecular and crystal structures of the title tetrahydrated salt, 2Na+ ·C10 H12 N5 O8 P2- ·4H2 O. It was found that the structure differs markedly from that of the heptahydrate, but greatly resembles that of disodium deoxyguanosine 5'-monophosphate tetrahydrate. The C2'-O2'H moiety of ribose is surrounded by hydrophilic moieties and is disordered over two sites...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Jun Ling Song, Wen Xiu Lu, Tian Shuo Guo, Yu Hua Zhou
Germanophosphates, as a young class of metal phosphates, have been less reported but might possess more diverse structural types and potential applications. Here, two one-dimensional (1D) alkali-metal germanophosphates (GePOs), namely, hydrogen hexakis(μ-hydrogen phosphato)digermaniumtrirubidium, HRb3 Ge2 (HPO4 )6 (1), and caesium bis(μ-hydrogen phosphato)(μ-hydroxido)germanium, CsGe(HPO4 )2 (OH) (2), have been prepared by the solvothermal method. Compound 1 shows 1D [Ge(HPO4 )6 ]∞ chains along the c axis formed by GeO6 octahedra and PO4 tetrahedra, with Rb+ cations dissociated between the chains...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Marcin Stolarczyk, Iwona Bryndal, Agnieszka Matera-Witkiewicz, Tadeusz Lis, Karolina Królewska-Golińska, Marcin Cieślak, Julia Kaźmierczak-Barańska, Jerzy Cieplik
This article presents the synthesis of three new 4-thiopyrimidine derivatives obtained from ethyl 4-methyl-2-phenyl-6-sulfanylpyrimidine-5-carboxylate as the starting material, namely, ethyl 4-[(4-chlorobenzyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylate, C21 H19 ClN2 O2 S, (2), {4-[(4-chlorobenzyl)sulfanyl]-6-methyl-2-phenylpyrimidin-5-yl}methanol, C19 H17 ClN2 OS, (3), and 4-[(4-chlorobenzyl)sulfanyl]-5,6-dimethyl-2-phenylpyrimidine, C19 H17 ClN2 S, (4), which vary in the substituent at the 5-position of the pyrimidine ring...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Fuming Luo, Guodong Tang, Jinfang Zhang
The title compound, poly[(μ2 -formato-κ3 O,O':O)[μ2 -4-(pyridin-4-yl)benzoato-κ3 N:O,O']zinc(II)], [Zn(C12 H8 NO2 )(HCOO)]n , has been synthesized in situ and characterized by thermogravimetric analysis (TGA) and single-crystal and powder X-ray diffraction analyses. The polymer contains two independent structural units in the asymmetric unit. These are constructed from Zn2+ ions, 4-(pyridin-4-yl)benzoate (4-pbc) bridges and in-situ-generated formate ligands, forming two similar two-dimensional (2D) layer structures...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Yan Ju Liu, Di Cheng, Ya Xue Li, Jun Di Zhang, Huai Xia Yang
Imidazole-4,5-dicarboxylic acid (H3 IDC) and its derivatives are widely used in the preparation of new coordination polymers owing to their versatile bridging coordination modes and potential hydrogen-bonding donors and acceptors. A new one-dimensional coordination polymer, namely catena-poly[[diaquacadmium(II)]-μ3 -2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylato)], [Cd(C16 H6 N4 O8 )0.5 (H2 O)2 ]n or [Cd(H2 Phbidc)1/2 (H2 O)2 ]n , has been synthesized by the reaction of Cd(OAc)2 ·2H2 O (OAc is acetate) with 2,2'-(1,2-phenylene)bis(1H-imidazole-4,5-dicarboxylic acid) (H6 Phbidc) under solvothermal conditions...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Ning Ning Chen, Jian Ling Ni, Jun Wang
A novel two-dimensional CoII coordination framework, namely poly[(μ2 -biphenyl-4,4'-diyldicarboxylato-κ2 O4 :O4' ){μ2 -bis[4-(2-methyl-1H-imidazol-1-yl)phenyl] ether-κ2 N3 :N3' }cobalt(II)], [Co(C14 H8 O4 )(C20 H18 N4 O)]n , has been prepared and characterized by IR, elemental analysis, thermal analysis and single-crystal X-ray diffraction. The crystal structure reveals that the compound has an achiral two-dimensional layered structure based on opposite-handed helical chains. In addition, it exhibits significant photocatalytic degradation activity for the degradation of methylene blue...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Pheello I Nkoe, Hendrik G Visser, Chantel Swart, Alice Brink, Marietjie Schutte-Smith
The synthesis and characterization of two dinuclear complexes, namely fac-hexacarbonyl-1κ3 C,2κ3 C-(pyridine-1κN)[μ-2,2'-sulfanediyldi(ethanethiolato)-1κ2 S1 ,S3 :2κ3 S1 ,S2 ,S3 ]dirhenium(I), [Re2 (C4 H8 S3 )(C5 H5 N)(CO)6 ], (1), and tetraethylammonium fac-tris(μ-2-methoxybenzenethiolato-κ2 S:S)bis[tricarbonylrhenium(I)], (C8 H20 N)[Re2 (C7 H7 OS)3 (CO)6 ], (2), together with two mononuclear complexes, namely (2,2'-bithiophene-5-carboxylic acid-κ2 S,S')bromidotricarbonylrhenium(I), (3), and bromidotricarbonyl(methyl benzo[b]thiophene-2-carboxylate-κ2 O,S)rhenium(I), (4), are reported...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Dmitrii M Roitershtein, Kseniya I Minashina, Mikhail E Minyaev, Ivan V Ananyev, Konstantin A Lyssenko, Alexander N Tavtorkin, Ilya E Nifant'ev
A simple and effective synthetic route to homo- and heteroleptic rare-earth (Ln = Y, La and Nd) complexes with a tridentate Schiff base anion has been demonstrated using exchange reactions of rare-earth chlorides with in-situ-generated sodium (E)-2-{[(2-methoxyphenyl)imino]methyl}phenoxide in different molar ratios in absolute methanol. Five crystal structures have been determined and studied, namely tris(2-{[(2-methoxyphenyl)imino]methyl}phenolato-κ3 O1 ,N,O2 )lanthanum, [La(C14 H12 NO2 )3 ], (1), tris(2-{[(2-methoxyphenyl)imino]methyl}phenolato-κ3 O1 ,N,O2 )neodymium tetrahydrofuran disolvate, [La(C14 H12 NO2 )3 ]·2C4 H8 O, (2)·2THF, tris(2-{[(2-methoxyphenyl)imino]methyl}phenolato)-κ3 O1 ,N,O2 ;κ3 O1 ,N,O2 ;κ2 N,O1 -yttrium, [Y(C14 H12 NO2 )3 ], (3), dichlorido-1κCl,2κCl-μ-methanolato-1:2κ2 O:O-methanol-2κO-(μ-2-{[(2-methoxyphenyl)imino]methyl}phenolato-1κ3 O1 ,N,O2 :2κO1 )bis(2-{[(2-methoxyphenyl)imino]methyl}phenolato)-1κ3 O1 ,N,O2 ;2κ3 O1 ,N,O2 -diyttrium-tetrahydrofuran-methanol (1/1/1), [Y2 (C14 H12 NO2 )3 (CH3 O)Cl2 (CH4 O)]·CH4 O·C4 H8 O, (4)·MeOH·THF, and bis(μ-2-{[(2-methoxyphenyl)imino]methyl}phenolato-1κ3 O1 ,N,O2 :2κO1 )bis(2-{[(2-methoxyphenyl)imino]methyl}phenolato-2κ3 O1 ,N,O2 )sodiumyttrium chloroform disolvate, [NaY(C14 H12 NO2 )4 ]·2CHCl3 , (5)·2CHCl3 ...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Marisiddaiah Girisha, Belakavadi K Sagar, Hemmige S Yathirajan, Ravindranath S Rathore, Manpreet Kaur, Jerry P Jasinski, Christopher Glidewell
Structures are reported for eight Schiff bases derived from various salicylaldehydes: five are newly synthesized and re-investigations are reported for three previously reported structures, leading, in each case, to some revision of previous conclusions. In (E)-N-(3,4-dimethylisoxazol-5-yl)-4-[(2-hydroxybenzylidene)amino]benzenesulfonamide, C18 H17 N3 O4 S, (I), and (E)-4-[(5-bromo-2-hydroxy-3-methoxybenzylidene)amino]-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide. C19 H18 BrN3 O5 S, (II), the isoxazole rings adopt different orientations relative to the rest of the molecules, despite the additional substituents in (II) being in the aryl ring remote from the isoxazole unit...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Ali Harchani, Damian Trzybiński, Sylwia Pawlędzio, Krzysztof Woźniak, Amor Haddad
A detailed description of the crystal structure and a Hirshfeld surface analysis of the new heteropolyoxometalate compound (C6 H8 N)5 [HAs2 Mo6 O26 (H2 O)]·3H2 O are reported. The title compound was synthesized using solution methods and its structure was characterized by single-crystal X-ray diffraction. The investigated compound contains a new [HAs2 Mo6 O26 (H2 O)]5- polyanion and crystallizes in the monoclinic space group P21 /c. The crystallographic analysis provided an understanding of the architecture and structural features of the complex crystal lattice and the Hirshfeld surface analysis shed more light on the intermolecular interactions occurring in the crystal...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Kevin M Knowles, Anjan Sil, Berthold Stöger, Matthias Weil
The determination of the crystal structure of the M phase, (Mnx Zn1-x )2 V2 O7 (0.75 < x < 0.913), in the pseudobinary Mn2 V2 O7 -Zn2 V2 O7 system for x ≃ 0.8 shows that the previously published triclinic unit-cell parameters for this thortveitite-related phase do not describe a true lattice for this phase. Instead, single-crystal X-ray data and Rietveld refinement of synchrotron X-ray powder data show that the M phase has a different triclinic structure in the space group P-1 with Z = 2. As prior work has suggested, the crystal structure can be described as a distorted version of the thortveitite crystal structure of β-Mn2 V2 O7 ...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Fernando García-Reyes, Adolfo C Fantoni, Máximo Barón, Rosana M Romano, Graciela M Punte, Gustavo A Echeverría
An unpredicted fourfold screw N-H...O hydrogen bond C(4) motif in a primary dicarboxamide (trans-cyclohexane-1,4-dicarboxamide, C8 H14 N2 O2 ) was investigated by single-crystal X-ray diffraction and IR and Raman spectroscopies. Electron-density topology and intermolecular energy analyses determined from ab initio calculations were employed to examine the influence of weak C-H...O hydrogen-bond interactions on the peculiar arrangement of molecules in the tetragonal P43 21 2 space group. In addition, the way in which the co-operative effects of those weak bonds might modify their relative influence on molecular packing was estimated from cluster calculations...
October 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Xue Jie Tan, Di Wang, Xu Gang Lei, Jun Peng Chen
A global glide disorder has been discovered during an X-ray investigation of the crystal structure of (Z)-2-[(E)-(4-methoxybenzylidene)hydrazinylidene]-1,2-diphenylethanone (MHDE, C22 H18 N2 O2 ) at room temperature. In another crystal, however, such disorder disappears (still at room temperature). Even though the disorder may be partly due to the poor quality of the harvested crystal, the structure can shed light on the nature of disorder. With the help of quantum chemical calculations, it is found that the global disorder seems to be connected with the need for stabilization of the somewhat rigid but mobile and unstable molecular structure...
September 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Qian Kun Zhou, Lin Wang, Yun Xu, Ni Ya Li
In recent years, coordination polymers constructed from multidentate carboxylate and pyridyl ligands have attracted much attention because these ligands can adopt a rich variety of coordination modes and thus lead to the formation of crystalline products with intriguing structures and interesting properties. A new coordination polymer, namely poly[[μ2 -1,6-bis(pyridin-3-yl)-1,3,5-hexatriene-κ2 N:N'](μ3 -naphthalene-1,4-dicarboxylato-κ4 O1 ,O1' :O4 :O4' )zinc(II)], [Zn(C12 H6 O4 )(C16 H14 N2 )]n , has been prepared by the self-assembly of Zn(NO3 )2 ·6H2 O, naphthalene-1,4-dicarboxylic acid (1,4-H2 ndc) and 1,6-bis(pyridin-3-yl)-1,3,5-hexatriene (3,3'-bphte) under hydrothermal conditions...
September 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Ji Zhao, Dan Zhao, Ya Li Xue, Qiu Zhong, Shi Rui Zhang, Bao Zhong Liu
A new tantalum phosphate, tridecasodium distrontium ditantalum nonaphosphate, Na13 Sr2 Ta2 (PO4 )9 , was prepared using the high-temperature flux method. The structure can be described as a three-dimensional open framework containing isolated [TaV 2 (PO4 )9 ]17- units that are interlocked by Na and Sr ions. Band structure studies by the first-principles method revealed that Na13 Sr2 Ta2 (PO4 )9 is an insulator with an indirect band gap of 4.78 eV, which makes it suitable as a luminescent host matrix. A series of solid solutions, i...
September 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Alec R Badour, Corey J Arnett-Butscher, Dillip K Mohanty, Philip J Squattrito, Kelly J Lambright, Kristin Kirschbaum
Two molecular precursors to dendrimeric materials that could serve as slow and sustained NO-releasing therapeutic agents have been synthesized and characterized. N1 ,N4 -Bis(2-nitrophenyl)butane-1,4-diamine, C16 H18 N4 O4 , (I), crystallizes in a lattice with equal populations of two molecules of different conformations, both of which possess inversion symmetry through the central C-C bond. One molecule has exclusively anti conformations along the butyl chain, while the other has a gauche conformation of the substituents on the first C-C bond...
September 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Shao Dong Li, Li Ping Lu, Miao Li Zhu
A new cobalt(II) coordination polymer (CP), poly[[bis[μ6 -4-(4-carboxylatophenoxy)benzene-1,3-dicarboxylato-κ6 O1 :O1 :O3 :O3' :O4 :O4' ]bis(1,10-phenanthroline-κ2 N,N')tricobalt(II)] 0.72-hydrate], {[Co3 (C15 H7 O7 )2 (C12 H8 N2 )2 ]·0.72H2 O}n , (I), is constructed from CoII ions and 4-(4-carboxyphenoxy)isophthalate (cpoia3- ) and 1,10-phenanthroline (phen) ligands. Based on centrosymmetric trinuclear [Co3 (phen)2 (COO)6 ] secondary building units (SBUs), the structure of (I) is a three-dimensional CP with a (3,6)-connected net and point symbol (42 ...
September 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Xiangxiang Wu, Huahui Zeng, Yunxia Yang
Two novel inclusion compounds of 4,4'-sulfonyldibenzoate anions and tetrapropylammonium cations with different ancillary molecules of water and boric acid, namely bis(tetrapropylammonium) 4,4'-sulfonyldibenzoate dihydrate, 2C12 H28 N+ ·C14 H8 O6 S2- ·H2 O (1), and bis(tetrapropylammonium) 4,4'-sulfonyldibenzoate bis(boric acid), 2C12 H28 N+ ·C14 H8 O6 S2- ·2H3 BO3 (2), were prepared and characterized using single-crystal X-ray diffraction. In the two salts, the host 4,4'-sulfonyldibenzoic acid molecules, which are converted to the corresponding anions under basic conditions, can be regarded as proton acceptors which link different proton donors of the ancillary molecules of water or boric acid...
September 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
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