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Acta Crystallographica. Section C, Structural Chemistry

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https://www.readbyqxmd.com/read/30516165/computational-chemistry-by-jeremy-harvey-oxford-university-press-2018-pp-152-price-gbp-19-99-paperback-isbn-9780198755500
#1
Antonio Monari
No abstract text is available yet for this article.
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516164/one-dimensional-networks-formed-via-the-self-assembly-of-anthracenedibenzoic-acid-with-zinc-ii
#2
Allison M Rabon, Kayla L Goolsby, Michael C Young
Self-assembly of metal-organic coordination polymers occurs because of enthalpically favorable interactions. In the case of the bulky 4,4'-(anthracene-9,10-diyl)dibenzoic acid ligand (abdH2 ), we demonstrate that the presence of numerous π-π and C-H...π interactions outweigh the formation of saturated coordination complexes with zinc, leading to the formation of a dimethylformamide (DMF) solvate, namely 4,4'-(anthracene-9,10-diyl)dibenzoic acid dimethylformamide disolvate, C28 H18 O4 ·2C3 H7 NO or [(abdH2 )(DMF)2 ], at low concentrations of zinc...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516163/four-interpenetrating-hydrogen-bonded-three-dimensional-networks-in-divanillin
#3
Marcos R Imer, Virginia Aldabalde, Silvina Pagola, Jacco van de Streek, Leopoldo Suescun
The crystal structure of divainillin (systematic name: 6,6'-dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-3,3'-dicarbaldehyde), C16 H14 O6 , was determined from laboratory powder X-ray diffraction data using the software EXPO2013 (direct methods) and WinPSSP (direct-space approach). Divanillin molecules crystallize in the orthorhombic space group Pba2 (No. 32), with two molecules per unit cell (Z' = 1/2). Each divanillin molecule, with twofold symmetry, is linked through strong alcohol-aldehyde hydrogen bonds to four equivalent molecules, defining a three-dimensional hydrogen-bonding network, with rings made up of six divanillin units (a diamond-like arrangement)...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516162/polymorphic-modifications-of-a-1h-pyrrolo-3-2-1-ij-quinoline-5-carboxamide-possessing-strong-diuretic-properties
#4
Svitlana V Shishkina, Igor A Levandovskiy, Igor V Ukrainets, Lyudmila V Sidorenko, Lina A Grinevich, Igor B Yanchuk
6-Hydroxy-N-(4-methoxyphenyl)-4-oxo-2,4-dihydro-1H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide, C19 H16 N2 O4 , possesses strong diuretic properties and can be used as a new hypertension remedy. Two polymorphic modifications of this compound have been found, namely the triclinic polymorph (space group P-1), with one molecule in the asymmetric unit, and the monoclinic polymorph (space group P21 /n), with two molecules in asymmetric unit. An analysis of the pairwise interaction energies between the molecules in the crystal phase revealed differences in the crystal packing...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516161/structures-and-phase-transition-of-three-isomers-of-1-phenylindolin-2-one-derivatives-6-chloro-1-phenylindolin-2-one-4-chloro-1-phenylindolin-2-one-and-1-3-chlorophenyl-indolin-2-one
#5
Bing Wang, Qi Fang
Three 1-phenylindolin-2-one derivatives, namely 6-chloro-1-phenylindolin-2-one (A), 4-chloro-1-phenylindolin-2-one (B) and 1-(3-chlorophenyl)indolin-2-one (C), all C14 H10 ClNO, have been synthesized and the structures of these compounds at room temperature (ART , BRT and CRT ) and low temperature (ALT , BLT and CLT ) have been determined. Crystal A at 295 K (ART ) crystallized in the monoclinic space group P21 /c and the phenyl ring of the unique molecule exhibits disorder over two positions. At low temperature, the disorder disappeared and crystal A at 90 K (ALT ) crystallized in the triclinic space group P-1 with a doubled unit-cell volume and four molecules in the asymmetric unit...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516160/low-dimensional-bismuth-iii-iodide-hybrid-material-with-high-activity-for-the-fast-removal-of-rhodamine-b
#6
Wei Jun Chen, Kai Bin Chu, Jun Ling Song
Organic-inorganic hybrid lead-based perovskite crystal materials have been widely studied due to their excellent optical-electronic properties. However, the toxicity of lead limits their widespread use. Here, a lead-free perovskite-type compound, tetrakis(1,2,3-trimethylimidazolium) di-μ3 -iodido-tetra-μ2 -iodido-decaiodidotetrabismuth(III), (C6 H11 N2 )4 [Bi4 I16 ], has been successfully synthesized by a simple solvothermal method. It exhibits a zero-dimensional (0D) tetrameric structure, including edge-sharing [Bi4 I16 ]4- distorted octahedra...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516159/mixed-natural-arylolefin-quinoline-platinum-ii-complexes-synthesis-structural-characterization-and-in-vitro-cytotoxicity-studies
#7
Nguyen Thi Thanh Chi, Pham Van Thong, Truong Thi Cam Mai, Luc Van Meervelt
Five new platinum(II) complexes bearing a eugenol and a quinoline derivative, namely [η2 -4-allyl-2-methoxy-1-(propoxycarbonylmethoxy)benzene]-trans-dichlorido(quinoline-κN)platinum(II), [PtCl2 (C15 H20 O4 )(C9 H7 N)], (2), {η2 -4-allyl-2-methoxy-1-[(propan-2-yloxy)carbonylmethoxy]benzene}-trans-dichlorido(quinoline-κN)platinum(II), [PtCl2 (C15 H19 O4 )(C9 H7 N)], (3), [η2 -4-allyl-2-methoxy-1-(propoxycarbonylmethoxy)benzene]chlorido(quinolin-8-olato-κ2 N,O)platinum(II), [Pt(C9 H6 NO)Cl(C15 H20 O4 )], (4), {η2 -4-allyl-2-methoxy-1-[(propan-2-yloxy)carbonylmethoxy]benzene}chlorido(quinolin-8-olato-κ2 N,O)platinum(II), [Pt(C9 H6 NO)Cl(C15 H20 O4 )], (5), and [η2 -4-allyl-2-methoxy-1-(propoxycarbonylmethoxy)benzene]chlorido(quinolin-2-carboxylato-κ2 N,O)platinum(II), [Pt(C10 H6 NO2 )Cl(C15 H20 O4 )], (6), have been synthesized and fully characterized spectroscopically...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516158/charge-assisted-hydrogen-bonding-in-three-diaminobenzene-salts
#8
Patricia L Zick, David K Geiger
Hydrogen-bonding interactions play an important role in the rational design of crystal systems with desirable architectures. The crystal structures of benzene-1,2-diaminium sulfate sesquihydrate, C6 H20 N2 2+ ·SO4 2- ·1.5H2 O, (1), benzene-1,3-diaminium tetrachloridozincate(II), (C6 H20 N2 )[ZnCl4 ], (3), and 3-aminoanilinium perchlorate, C6 H9 N2 + ·ClO4 - , (4), are reported. Hydrated salt (1) is a polymorph (space group C2/c) of a previously reported [Anderson et al. (2011). Cryst. Growth Des. 11, 4904-4919] crystalline modification of salt (2) (space group P21 /c)...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516157/two-and-three-dimensional-coordination-polymers-based-on-zinc-ii-and-furan-2-5-dicarboxylic-acid-structure-variation-due-to-metal-to-linker-ratio
#9
Yimin Mao, Peter Y Zavalij
Two ZnII -based coordination polymers (CPs) were synthesized by the hydrothermal method, using Zn(NO3 )2 ·6H2 O and furan-2,5-dicarboxylic acid (FDCA) in dimethylformamide (DMF) solvent, at 95 °C. Poly[tetrakis(dimethylazanium) [tetrakis(μ2 -furan-2,5-dicarboxylato-κ2 O2 :O5 )dizinc(II)]], {(C2 H8 N)4 [Zn2 (C6 H2 O5 )4 ]}n or {[DMA]4 [ZnII 2 (FDC)4 ]}n (DMA = dimethylazanium and FDC = furan-2,5-dicarboxylate), (1), was obtained with a 1:1 molar ratio of ZnII and FDCA. It crystallized in the monoclinic space group C2/c...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516156/crystal-structure-of-the-layered-arsenide-rb-3-cu-3-as-2
#10
Alexander Ovchinnikov, Hua He, Svilen Bobev
The crystal structure of a new arsenide, Rb3 Cu3 As2 (trirubidium tricopper diarsenide), has been established from single-crystal X-ray diffraction data. This compound crystallizes in the K3 Cu3 P2 type, with layers of interlinked CuAs2 units. The partitioning of the available valence electrons yields the charge-balanced composition (Rb+ )3 (Cu+ )3 (As3- )2 , placing this phase in a broad field of transition-metal-containing Zintl phases. First-principles calculations confirm a semiconducting ground state, in accordance with electron-counting considerations...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516155/crystal-structure-spectroscopic-studies-and-theoretical-studies-of-thiobarbituric-acid-derivatives-understanding-the-hydrogen-bonding-patterns
#11
Anamika Sharma, Sizwe J Zamisa, Sikabwe Noki, Zainab Almarhoon, Ayman El-Faham, Beatriz G de la Torre, Fernando Albericio
In addition to their wide-ranging applications in the pharmaceutical industry, thiobarbituric acid (TBA) derivatives are also known to possess applications in engineering and materials science. 20 TBA derivatives, with diversity at the N and C-5 positions through acylation, Schiff base formation, Knoevenagel condensation, thioamide and enamine formation, were studied. The absolute configurations for six derivatives, namely 5-acetyl-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, C10 H14 N2 O3 S, A01, 1,3-diethyl-5-propionyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, C11 H16 N2 O3 S, A02, tert-butyl [1-(1,3-diethyl-4,6-dioxo-2-thioxohexahydropyrimidin-5-yl)-3-methyl-1-oxobutan-2-yl]carbamate, C18 H29 N3 O5 S, A06, 1,3-diethyl-4,6-dioxo-2-thioxo-N-(p-tolyl)hexahydropyrimidine-5-carbothioamide, C16 H19 N3 O2 S2 , A13, 5-(1-aminoethylidene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, C10 H15 N3 O2 S, A17, and 5-(1-aminopropylidene)-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, C11 H17 N3 O2 S, A18, were confirmed by single-crystal X-ray crystallography, which indicates the formation of intramolecular hydrogen bonding in all six cases and intermolecular hydrogen bonding for A17...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516154/comparison-of-computationally-cheap-methods-for-providing-insight-into-the-crystal-packing-of-highly-bromomethylated-azobenzenes
#12
Christophe M L Vande Velde, Matthias Zeller, Vladimir A Azov
For five bromomethylated azobenzenes, namely (E)-[4-(bromomethyl)phenyl][4-(dibromomethyl)phenyl]diazene, C14 H11 Br3 N2 , (E)-1,2-bis[4-(dibromomethyl)phenyl]diazene, C14 H10 Br4 N2 , (E)-[3-(bromomethyl)phenyl][3-(dibromomethyl)phenyl]diazene, C14 H11 Br3 N2 , (E)-[3-(dibromomethyl)phenyl][3-(tribromomethyl)phenyl]diazene, C14 H10 Br4 N2 , and (E)-1,2-bis[3-(dibromomethyl)phenyl]diazene, C14 H9 Br5 N2 , the computationally cheap CLP PIXEL approach and CrystalExplorer were used for calculating lattice energies and performing Hirshfeld surface analysis via the enrichment ratios of atomic contacts...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516153/the-structures-of-benzimidazole-derivatives-and-their-potential-as-tuberculostatics
#13
Marek L Główka, Sylwia Kałużyńska, Malwina Krause, Katarzyna Gobis, Henryk Foks, Małgorzata Szczesio, Andrzej Olczak
Tuberculosis still remains a very important problem, especially its multidrug resistant varieties (MDR-TB). Among the potential tuberculostatics, there are two benzimidazole derivatives, namely 5,6-dimethyl-2-phenylethylbenzo[d]imidazole (1) and (E)-5,6-dimethyl-2-styryl-1H-benzo[d]imidazole (2) which showed significant tuberculostatic activities, better than those of Pyrazinamide and Isoniazyd. Also, the cytotoxicity of 1 appeared promising. The compounds were studied (with the use of X-ray diffraction) in the form of the hemihydrate of 1, C17 H18 N2 ·0...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516152/peculiarities-of-supramolecular-organization-of-cyclic-ketones-with-vinylacetylene-fragments
#14
Eugenia D Voronova, Alexander A Golovanov, Ivan S Odin, Maksim A Anisimov, Pavel V Dorovatovskii, Yan V Zubavichus, Anna V Vologzhanina
1,5-Diaryl(heteroaryl)pentenynones show a tendency to crystallize in acentric space groups due to their inclination to form C-H...O hydrogen-bonded chains instead of dimers and thus exhibit nonlinear optical properties. A series of symmetrical α,α'-bis(3-arylprop-2-yn-1-ylidene)cycloalkanones and unsymmetrical α-(furan-2-ylmethylene)-α'-(3-arylprop-2-yn-1-ylidene)cyclohexanones closely related to pentenynones was synthesized, namely 2,5-bis(3-phenylprop-2-yn-1-ylidene)cyclopentanone, C23 H16 O, 2,5-bis[3-(4-bromophenyl)prop-2-yn-1-ylidene]cyclopentanone, C23 H14 Br2 O, 2,6-bis(3-phenylprop-2-yn-1-ylidene)cyclohexanone, C24 H18 O, 2,6-bis[3-(4-bromophenyl)prop-2-yn-1-ylidene]cyclohexanone, C24 H16 Br2 O, 4-tert-butyl-2,6-bis(3-phenylprop-2-yn-1-ylidene)cyclohexanone, C28 H25 O, 4-tert-butyl-2,6-bis[3-(4-methylphenyl)prop-2-yn-1-ylidene]cyclohexanone, C30 H30 O, 2-(furan-2-ylmethylene)-6-(3-phenylprop-2-yn-1-ylidene)cyclohexanone, C20 H16 O2 , and 6-(3-butylprop-2-yn-1-ylidene)-2-(furan-2-ylmethylene)cyclohexanone, C10 H20 O2 , and investigated by means of X-ray diffraction to understand peculiarities of their supramolecular organization...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516151/chloro-formyl-steroids-as-precursors-for-hybrid-heterosteroids-synthesis-spectroscopic-characterization-and-molecular-and-supramolecular-structures
#15
Luis Almagro, Manuel Nogueras, Margarita Suárez, Justo Cobo, Christopher Glidewell
Two new functionalized steroids containing both chloro and formyl substituents in ring A, and intended as precursors for the synthesis of hybrid systems, have been synthesized from ketosteroid precursors. 3-Chloro-2-formyl-17,17-dimethyl-18-nor-5α-androstane-2,13-diene, (I), and methyl 3-chloro-4-formyl-12-oxo-5β-cholan-3-ene-24-oate, C26 H37 ClO4 , (IV), have been synthesized using Vilsmeier reactions with 17β-hydroxy-17α-methyl-5α-androstan-3-one and methyl 3,13-dioxo-5β-cholan-24-oate, respectively...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516150/polymorphism-in-some-new-bis-hydrazone-compounds
#16
Bhavna Dwivedi, Dinabandhu Das
We describe the polymorphism of four new bis-hydrazone compounds, namely butane-2,3-dione 2,3-bis{[bis(4-fluorophenyl)methylidene]hydrazone}, C30 H22 F4 N4 (1), butane-2,3-dione 2,3-bis{[bis(4-chlorophenyl)methylidene]hydrazone}, C30 H22 Cl4 N4 (2), butane-2,3-dione 2,3-bis{[bis(4-methylphenyl)methylidene]hydrazone}, C34 H34 N4 (3), and butane-2,3-dione 2,3-bis({bis[4-(dimethylamino)phenyl]methylidene}hydrazone), C38 H46 N8 (4), derived by the condensation reaction between substituted benzophenone hydrazone and butane-2,3-dione...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516149/copper-i-iodide-ribbons-coordinated-with-thiourea-derivatives
#17
Damian Rosiak, Andrzej Okuniewski, Jarosław Chojnacki
Two products of the reactions of CuI with 1-benzoyl-3-(4-bromophenyl)thiourea and with 1-benzoyl-3-(2-iodophenyl)thiourea have been obtained and characterized, namely poly[[[1-benzoyl-3-(4-bromophenyl)thiourea-κS]-μ3 -iodido-copper(I)] acetone hemisolvate], {[CuI(C14 H11 BrN2 OS)]·0.5C3 H6 O}n , and poly[μ4 -iodido-μ3 -iodido-[N-(benzo[d]thiazol-2-yl)benzamide-κN]dicopper(I)], [Cu2 I2 (C14 H10 N2 OS)]n . Their structures, determined by single-crystal X-ray diffraction analysis, exhibit different stoichiometries and molecular organizations; however, both compounds are polymeric and possess close Cu...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516148/iron-ii-complexes-of-dimethyltriazacyclophane
#18
Wei Tsung Lee, Matthias Zeller, David Upp, Yuliya Politanska, Doug Steinman, Talal Al-Assil, Daniel P Becker
Treatment of the ortho-triazacyclophane 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene [(C6 H5 )3 (NH)(NCH3 )2 , L1] with Fe[N(SiMe3 )2 ]2 yields the dimeric iron(II) complex bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)], [Fe(C20 H18 N3 )4 ] or Fe2 (L1)4 (9). Dissolution of 9 in tetrahydrofuran (THF) results in solvation by two THF ligands and the formation of a simpler monoiron complex, namely bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κN7 )bis(tetrahydrofuran-κO)iron(II), [Fe(C20 H18 N3 )2 (C4 H8 O)2 ] or (L1)2 Fe(THF)2 (10)...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516147/proton-disorder-in-a-short-intramolecular-hydrogen-bond-investigated-by-single-crystal-neutron-diffraction-at-2-5-and-170-k
#19
Khai Nghi Truong, Martin Meven, Ulli Englert
The substituted acetylacetone 3-[2-(pyridin-4-yl)ethyl]pentane-2,4-dione, C12 H15 NO2 , (1), with an ethylene bridge between the acetylacetone moiety and the heteroaromatic ring, represents an attractive linker for mixed-metal coordination polymers. In the crystal, (1) adopts an antiperiplanar conformation with respect to the C-C bond in the central ethylene group and almost coplanar acetylacetone and pyridyl groups. The ditopic molecule exists as the enol tautomer, with proton disorder in the short intramolecular hydrogen bond...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30516146/new-polysubstituted-monoterpenic-thiazolidinones-synthesis-spectroscopic-and-crystal-structure-studies
#20
Abdellah N'ait Ousidi, Moulay Youssef Ait Itto, Aziz Auhmani, Abdelkhalek Riahi, Anthony Robert, Abdelwahed Auhmani, Jean Claude Daran
The synthesis of three new polysubstituted monoterpenic thiazolidin-4-ones, namely (Z)-3-methyl-2-{(E)-[(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]hydrazinylidene}thiazolidin-4-one, C14 H21 N3 OS (2), (2Z,5Z)-5-[(dimethylamino)methylidene]-2-{(E)-[(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]hydrazinylidene}thiazolidin-4-one, C16 H24 N4 OS (3), and (2Z,5Z)-5-[(dimethylamino)methylidene]-3-methyl-2-{(E)-[(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]hydrazinylidene}thiazolidin-4-one, C17 H26 N4 OS (4), is reported, starting from the corresponding thiosemicarbazones obtained from naturally occurring (R)-camphor...
December 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
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