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Acta Crystallographica. Section C, Structural Chemistry

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https://www.readbyqxmd.com/read/29620036/the-structures-of-1-4-diaryl-5-trifluoromethyl-1h-1-2-3-triazoles-related-to-j147-a-drug-for-treating-alzheimer-s-disease
#1
M Ángeles Farrán, M Ángels Bonet, Rosa M Claramunt, M Carmen Torralba, Ibon Alkorta, José Elguero
J147 [N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N'-(3-methoxybenzylidene)acetohydrazide] has recently been reported as a promising new drug for the treatment of Alzheimer's disease. The X-ray structures of seven new 1,4-diaryl-5-trifluoromethyl-1H-1,2,3-triazoles, namely 1-(3,4-dimethylphenyl)-4-phenyl-5-trifluoromethyl-1H-1,2,3-triazole (C17 H14 F3 N3 , 1), 1-(3,4-dimethylphenyl)-4-(3-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole (C18 H16 F3 N3 O, 2), 1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole (C18 H16 F3 N3 O, 3), 1-(2,4-dimethylphenyl)-4-(4-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole (C18 H16 F3 N3 O, 4), 1-[2,4-bis(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole (C18 H10 F9 N3 O, 5), 1-(3,4-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole (C19 H18 F3 N3 O4 , 6) and 3-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenol (C17 H14 F3 N3 O3 , 7), have been determined and compared to that of J147...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620035/two-new-co-ii-coordination-polymers-with-multifunctional-5-amino-2-4-6-tribromoisophthalic-acid-and-flexible-isomeric-bis-imidazole-ligands-preparation-crystal-structure-and-characterization
#2
Chang Kai Su, Kou Lin Zhang
Two new CoII coordination polymers (CPs), namely, catena-poly[[[(5-amino-2,4,6-tribromobenzene-1,3-dicarboxylato-κO)aquacobalt(II)]-bis[μ-1,3-bis(imidazol-1-ylmethyl)benzene-κ2 N:N']] 4.75-hydrate], {[Co(C8 H2 Br3 NO4 )(C14 H14 N4 )2 (H2 O)]·4.75H2 O}n , (1), and poly[(μ-5-amino-2,4,6-tribromobenzene-1,3-dicarboxylato-κ2 O1 :O3 )[μ-1,2-bis(imidazol-1-ylmethyl)benzene-κ2 N:N']cobalt(II)], [Co(C8 H2 Br3 NO4 )(C14 H14 N4 )]n , (2), have been synthesized successfully by the assembly of multifunctional 5-amino-2,4,6-tribromoisophthalic acid (H2 ATBIP) and CoII ions in the presence of the flexible isomeric bis(imidazole) ligands 1,3-bis(imidazol-1-ylmethyl)benzene (mbix) and 1,2-bis(imidazol-1-ylmethyl)benzene (obix)...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620034/supramolecular-hydrogen-bonding-patterns-in-salts-of-the-antifolate-drugs-trimethoprim-and-pyrimethamine
#3
Robert Swinton Darious, Packianathan Thomas Muthiah, Franc Perdih
Nine salts of the antifolate drugs trimethoprim and pyrimethamine, namely, trimethoprimium [or 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium] 2,5-dichlorothiophene-3-carboxylate monohydrate (TMPDCTPC, 1:1), C14 H19 N4 O3 + ·C5 HCl2 O2 S- , (I), trimethoprimium 3-bromothiophene-2-carboxylate monohydrate, (TMPBTPC, 1:1:1), C14 H19 N4 O3 + ·C5 H2 BrO2 S- ·H2 O, (II), trimethoprimium 3-chlorothiophene-2-carboxylate monohydrate (TMPCTPC, 1:1:1), C14 H19 N4 O3 + ·C5 H2 ClO2 S- ·H2 O, (III), trimethoprimium 5-methylthiophene-2-carboxylate monohydrate (TMPMTPC, 1:1:1), C14 H19 N4 O3 + ·C6 H5 O2 S- ·H2 O, (IV), trimethoprimium anthracene-9-carboxylate sesquihydrate (TMPAC, 2:2:3), C14 H19 N4 O3 + ·C15 H9 O2 - ·1...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620033/the-4-4-thermocyclization-of-9-anthraldehyde-synthesis-crystal-structure-experimental-and-theoretical-uv-spectra-natural-bonding-orbital-analysis-and-prediction-of-third-order-nonlinear-optical-properties
#4
Seyed Amir Zarei, Keivan Akhtari, Mohammad Piltan, Shaaban M Kamel, Joel T Mague
The dimer of 9-anthraldehyde, namely heptacyclo[8.6.6.62,9 .03,8 .011,16 .017,22 .023,28 ]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-1,9-carbaldehyde, C30 H20 O2 , has been synthesized by refluxing an ethanol solution in the presence of M(ClO4 )2 and 1,3-diaminopropan-2-ol (M = Co2+ or Cu2+ ). Its structure has been determined by single-crystal X-ray diffraction, showing it to be a new polymorph, referred to as polymorph II, in the monoclinic space group P21 /n. It is compared with the previously reported triclinic modification [Ehrenberg (1968)...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620032/salt-forms-of-sulfadiazine-with-alkali-metal-and-organic-cations
#5
Gemma Campbell, Rebecca Fisher, Alan R Kennedy, Nathan L C King, Rebecca Spiteri
The structures of four salt forms of sulfadiazine (SDH) with alkali metal cations are presented. Three contain the deprotonated SD anion (C10 H9 N4 O2 S). These are the discrete complex diaqua{4-[(pyrimidin-2-ylazanidyl-κN1 )sulfonyl-κO]aniline}lithium(I), [Li(SD)(H2 O)2 ], (I), and the coordination polymers poly[{μ3 -4-[(pyrimidin-2-ylazanidyl)sulfonyl]aniline}sodium(I)], [Na(SD)]n , (II), and poly[diaqua{μ3 -4-[(pyrimidin-2-ylazanidyl)sulfonyl]aniline}potassium(I)], [K(SD)(H2 O)2 ]n , (III). Na complex (II) is a three-dimensional coordination polymer, whilst K complex (III) has two crystallographically independent [K(SD)(H2 O)2 ] units per asymmetric unit (Z' = 2) and gives a two-dimensional coordination polymer whose layers propagate parallel to the crystallographic ab plane...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620031/prevalent-polymorphism-in-benzophenones
#6
Antonia A Soqaka, Catharine Esterhuysen, Andreas Lemmerer
We report here the crystal structures of dimorphs of 4-hydroxybenzophenone, C13 H10 O2 , and 4-(dimethylamino)benzophenone, C15 H15 NO, as well as trimorphs of 4,4'-dimethylbenzophenone, C15 H14 O. The polymorphs were isolated from slow-evaporation conditions or from cocrystallization attempts. The main differences between the polymorphs involve differences in packing rather than differences in conformation, owing to the limited conformational freedom of the three molecules. 4-Hydroxybenzophenone is the exception, exhibiting almost identical packing arrangements in the two polymorphs, with the only major changes being in the interplanar orientations...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620030/the-vanadate-garnet-ca-2-nacd-2-v-3-o-12-a-single-crystal-x-ray-diffraction-study
#7
Makoto Tokuda, Akira Yoshiasa, Tsutomu Mashimo, Kazuake Iishi, Akihiko Nakatsuka
Single crystals of the vanadate garnet Ca2 NaCd2 V3 O12 (dicalcium sodium dicadmium trivanadate) were synthesized using the floating-zone method and the crystal structure was investigated using single-crystal X-ray diffraction. We considered the effectiveness of substitution of the Y-site cation with reference to previous structural studies of vanadate garnets. The structures of vanadate garnets are subject to geometric constraints similar to those of silicate garnets. These constraints force the tetrahedral-dodecahedral shared edge length in vanadate garnets to become shorter than the unshared dodecahedral edge length, as in ugrandite (uvarovite, grossular and andradite) garnets...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620029/supramolecular-arrangement-and-photophysical-properties-of-a-dinuclear-cyanophenylboronic-acid-ester
#8
A Jaquelin Cárdenas-Valenzuela, Jesús Baldenebro-López, Jorge A Guerrero-Álvarez, Herbert Höpfl, Daniel Glossman-Mitnik, José J Campos-Gaxiola, Adriana Cruz-Enríquez
Boronic esters are useful building blocks for crystal engineering and the generation of supramolecular architectures, including macrocycles, cages and polymers (one-, two- and three-dimensional), with potential utility in diverse fields such as separation, storage and luminescent materials. The novel dinuclear cyanophenylboronic ester described herein, namely 4,4'-(2,4,8,10-tetraoxa-3,9-diboraspiro[5.5]undecane-3,9-diyl)dibenzonitrile, C19 H16 B2 N2 O4 , was prepared by condensation of 4-cyanophenylboronic acid and pentaerythritol and fully characterized by elemental analysis, IR and NMR (1 H and11 B) spectroscopy, single-crystal X-ray diffraction analysis and TG-DSC (thermogravimetry-differential scanning calorimetry) studies...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620028/molecular-structures-of-a-series-of-substituted-bis-%C3%AE-5-cyclopentadienyl-titanium-dihalides-cp-r-2-tix-2-x-f-cl-br-and-i-r-chph-2-ch-p-tol-2-and-adamantyl
#9
Tim Oswald, Nicolai Lauterbach, Marc Schmidtmann, Rüdiger Beckhaus
Metallocene dihalides and derivatives thereof are of great interest as precursors for catalysts in polymerization reactions, as antitumor agents and, due to their increased stability, as suitable starting materials in salt metathesis reactions and the generation of metallocene fragments. We report the synthesis and structural characterization of a series of eleven substituted bis(η5 -cyclopentadienyl)titanium dihalides, namely bis[η5 -1-(diphenylmethyl)cyclopentadienyl]difluoridotitanium(IV), [Ti(C18 H15 )2 F2 ], bis{η5 -1-[bis(4-methylphenyl)methyl]cyclopentadienyl}difluoridotitanium(IV), [Ti(C20 H19 )2 F2 ], and bis{η5 -1-[bis(adamantan-2-yl)methyl]cyclopentadienyl}difluoridotitanium(IV), [Ti(C15 H19 )2 F2 ], together with the bromide and iodide analogues, and the chloride analogues of the diphenylmethyl and adamantyl complexes...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620027/two-polymorphs-of-2-5-dichloro-3-6-bis-dibenzylamino-p-hydroquinone-with-flexible-dibenzylamino-groups
#10
In Sub Shin, Yuta Shimada, Emi Horiguchi-Babamoto, Shinya Matsumoto
We obtained two conformational polymorphs of 2,5-dichloro-3,6-bis(dibenzylamino)-p-hydroquinone, C34 H30 Cl2 N2 O2 . Both polymorphs have an inversion centre at the centre of the hydroquinone ring (Z' = 1/2), and there are no significant differences between their bond lengths and angles. The most significant structural difference in the molecular conformations was found in the rotation of the phenyl rings of the two crystallographically independent benzyl groups. The crystal structures of the polymorphs were distinguishable with respect to the arrangement of the hydroquinone rings and the packing motif of the phenyl rings that form part of the benzyl groups...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620026/involvement-of-conformational-isomerism-in-the-complexity-of-the-crystal-network-of-1-4-nitrophenyl-1h-1-3-benzimidazole-derivatives-driven-by-c-h-a-a-no-2-n-py-and-%C3%AF-and-orthogonal-n-py-no-2-and-ono-csp-2-interactions
#11
Mónica I García-Aranda, Carlos Z Gómez-Castro, Efrén V García-Báez, Yolanda Gómez Y Gómez, José L Castrejón-Flores, Itzia I Padilla-Martínez
A detailed structural analysis of the benzimidazole nitroarenes 1-(4-nitrophenyl)-1H-1,3-benzimidazole, C13 H9 N3 O2 , (I), 1-(4-nitrophenyl)-2-phenyl-1H-1,3-benzimidazole, C19 H13 N3 O2 , (II), and 2-(3-methylphenyl)-1-(4-nitrophenyl)-1H-1,3-benzimidazole, C20 H15 N3 O2 , (III), has been performed. They are nonplanar structures whose crystal arrangement is governed by Csp2 -H...A (A = NO2 , Npy and π) hydrogen bonding. The inherent complexity of the supramolecular arrangements of compounds (I) (Z' = 2) and (II) (Z' = 4) into tapes, helices and sheets is the result of the additional participation of π-πNO2 and n-π* (n = O and Npy ; π* = Csp2 and NNO2 ) interactions that contribute to the stabilization of the equi-energetic conformations adopted by each of the independent molecules in the asymmetric unit...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620025/-1-pyrazin-2-yl-ethylidene-hydrazine-a-new-multitopic-ligand-for-the-design-of-hybrid-molecular-frameworks
#12
Muhammad Arif Kassim, Ubaidullah H M Yassin, Ai Ling Tan, Anwar Usman, Malai Haniti S A Hamid
Hydrazones and their derivatives are closely related to imine compounds and are potential antimicrobial agents. They have also found application in supramolecular chemistry as multitopic ligands to link multiple metal centres for the design of hybrid molecular frameworks. The molecule of the title compound, C6 H8 N4 , consists of an imine linkage with an N-N bond length of 1.3540 (14) Å. This asymmetric compound is nearly planar and adopts an E configuration about the azomethine C=N double bond. In the solid state, there are two intermolecular N-H...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620024/a-three-dimensional-twofold-interpenetrated-cobalt-ii-mof-containing-a-flexible-carboxylate-based-ligand-synthesis-structure-and-magnetic-properties
#13
Yan Yan An, Li Ping Lu, Miao Li Zhu
The design and synthesis of coordination polymers (CPs) have attracted much interest due to the intriguing diversity of their architectures and topologies. The functional solid catena-poly[μ2 -aqua-triaqua{μ4 -5-[4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato}{μ3 -5-[4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato}dicobalt(II)], [Co2 (C16 H10 O7 )2 (H2 O)4 ]n or [Co2 (HL)2 (μ2 -H2 O)(H2 O)3 ]n , was synthesized successfully by self-assembly of CoII ions with 5-[(4-carboxyphenoxy)methyl]isophthalic acid (H3 L)...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620023/synthesis-structure-characterization-photoluminescence-properties-and-td-dft-calculations-for-two-new-borates
#14
Nasreddine Hadjadj, Mohamed AbdEsselem Dems, Hocine Merazig, Lamia Bendjeddou
Due to their rich structural chemistry and wide variety of applications, borate materials have provided a rich area of research. In a continuation of this research, diethylammonium bis(2-oxidobenzoato-κ2 O1 ,O2 )borate, C4 H12 N+ ·BO4 (C7 H4 O)2 - , (1), and propylammonium bis(2-oxidobenzoato-κ2 O1 ,O2 )borate, C3 H10 N+ ·BO4 (C7 H4 O)2 - , (2), have been synthesized by the reaction of boric acid with salicylic acid under ambient conditions. In both structures, the B atom exhibits a slightly distorted tetrahedral environment formed by the bidentate coordination of two salicylate anions via the O atoms of the central carboxylate and oxide groups...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29620022/pyridine-1-1-adducts-of-urea-z-1-and-thiourea-z-8
#15
Mark Strey, Peter G Jones
During our studies of urea and thiourea adducts, we noticed that no adducts with unsubstituted pyridine had been structurally investigated. The 1:1 adduct of pyridine and urea, C5 H5 N·CH4 N2 O, crystallizes in the P21 /c space group with Z = 4. The structure is of a standard type for urea adducts, whereby the urea molecules form a ribbon, parallel to the a axis, consisting of linked R2 2 (8) rings, and the pyridine molecules are attached to the periphery of the ribbon by bifurcated (N-H...)2 N hydrogen bonds...
April 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29504572/planarity-of-heteroaryldithiocarbazic-acid-derivatives-showing-tuberculostatic-activity-structure-activity-relationships
#16
Małgorzata Szczesio, Jolanta Gołka, Izabela Korona-Głowniak, Czesława Orlewska, Katarzyna Gobis, Andrzej Olczak
The search for new tuberculostatics is an important issue due to the increasing resistance of Mycobacterium tuberculosis to existing agents and the resulting spread of the pathogen. Heteroaryldithiocarbazic acid derivatives have shown potential tuberculostatic activity and investigations of the structural aspects of these compounds are thus of interest. Three new examples have been synthesized. The structure of methyl 2-[amino(pyridin-3-yl)methylidene]hydrazinecarbodithioate, C8 H10 N4 S2 , at 293 K has monoclinic (P21 /n) symmetry...
March 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29504571/reassessment-of-paracetamol-orthorhombic-form-iii-and-determination-of-a-novel-low-temperature-monoclinic-form-iii-m-from-powder-diffraction-data
#17
Céleste A Reiss, Jan B van Mechelen, Kees Goubitz, René Peschar
Paracetamol [N-(4-hydroxyphenyl)acetamide, C8 H9 NO2 ] has several polymorphs, just like many other drugs. The most stable polymorphs, denoted Forms I and II, can be obtained easily and their crystal structures are known. Crystals of the orthorhombic, less stable, room-temperature Form III are difficult to grow; they need a special recipe to crystallize and suffer from severe preferred orientation. A crystal structure model of Form III has been proposed and solved from a combination of structure prediction and powder X-ray diffraction (PXRD) [Perrin et al...
March 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29504570/two-novel-lanthanide-iii-organic-frameworks-based-on-a-biphenyltetracarboxylate-ligand-synthesis-structure-and-magnetic-and-luminescence-properties
#18
Hongguo Hao, Yuchen Wang, Suxian Yuan, Dacheng Li, Junshan Sun
Two new two-dimensional lanthanide coordination polymers, namely poly[[tetra-μ2 -acetato-tetraaquabis(μ4 -biphenyl-3,3',5,5'-tetracarboxylato)tetrakis(dimethylacetamide)tetraterbium(III)] pentahydrate], {[Tb4 (C16 H6 O8 )2 (C2 H3 O2 )4 (C4 H9 NO)4 (H2 O)4 ]·5H2 O}n , (1), and poly[[tetra-μ2 -acetato-tetraaquabis(μ5 -biphenyl-3,3',5,5'-tetracarboxylato)tetrakis(dimethylacetamide)tetraeuropium(III)] tetrahydrate], {[Eu4 (C16 H6 O8 )2 (C2 H3 O2 )4 (C4 H9 NO)4 (H2 O)4 ]·4H2 O}n , (2), have been synthesized from biphenyl-3,3',5,5'-tetracarboxylic acid (H4 bpt) and Ln(NO3 )3 ·6H2 O (Ln = Tb and Eu) under solvothermal conditions...
March 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29504569/crystal-structure-and-hirshfeld-surface-analysis-of-the-anhydrous-form-of-the-nucleoside-analogue-entecavir
#19
Xiaojuan Wang, Hai Jiang Xu, Xue Dong Jia, Yan Tao Yang, Xiao Jian Zhang
The nucleoside analogue entecavir {systematic name: 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-hydroxymethyl-2-methylenecyclopentyl]-1,9-dihydro-6H-purin-6-one}, C12 H15 N5 O3 , is an antihepatitis B virus drug that has been approved in the US, EU and several countries worldwide. We report here the single-crystal structure of the anhydrous form and compare it with that of the previously reported monohydrate form [Jiang & Liu (2009). Acta Cryst. E65, o2232]. Hirshfeld surface analysis has been employed to understand and visualize the subtle packing differences between the two crystalline forms...
March 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29504568/the-role-of-different-nonspecific-interactions-and-halogen-contacts-in-the-crystal-structure-organization-of-5-chloroisatoic-anhydride
#20
Dorota Pogoda, Agnieszka Matera-Witkiewicz, Marcin Listowski, Jan Janczak, Veneta Videnova-Adrabinska
The crystal structure of 6-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione (5-chloroisatoic anhydride), C8 H4 ClNO3 , has been determined and analysed in terms of connectivity and packing patterns. The compound crystallizes in the noncentrosymmetric space group Pna21 with one molecule in the asymmetric unit. The role of different weak interactions is discussed with respect to three-dimensional network organization. Molecules are extended into one-dimensional helical arrangements, making use of N-H...O hydrogen bonds and π-π interactions...
March 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
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