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Acta Crystallographica. Section C, Structural Chemistry

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https://www.readbyqxmd.com/read/30080176/two-furan-2-5-dicarboxylic-acid-solvates-crystallized-from-dimethylformamide-and-dimethyl-sulfoxide
#1
Yimin Mao, Peter Y Zavalij
Furan-2,5-dicarboxylic acid (FDCA) has been ranked among the top 12 bio-based building-block chemicals by the Department of Energy in the US. The molecule was first synthesized in 1876, but large-scale production has only become possible since the development of modern bio- and chemical catalysis techniques. The structures of two FDCA solvates, namely, FDCA dimethylformamide (DMF) disolvate, C6 H4 O5 ·2C3 H7 NO, (I), and FDCA dimethyl sulfoxide (DMSO) monosolvate, C6 H4 O5 ·C2 H6 OS, (II), are reported. Solvate (I) crystallizes in the orthorhombic Pbcn space group and solvate (II) crystallizes in the monoclinic P-1 space group...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080175/synthesis-crystal-structure-and-topological-analysis-of-a-three-dimensional-polymeric-network-based-on-zinc-ii-potassium-and-5-sulfobenzene-1-3-dicarboxylate-sip
#2
Flávia H Silva, Chris H J Franco, Charlane C Corrêa, Renata Diniz
Aromatic polycarboxylate linkers provide structural rigidity and strong interactions among the metal centre and the carboxylate O atoms. A new three-dimensional coordination polymer namely, catena-poly[potassium [tetraaqua(μ-5-sulfobenzene-1,3-dicarboxylato)zinc(II)]], {K[Zn(C8 H3 O7 S)(H2 O)4 ]}n or {K[Zn(SIP)(H2 O)4 ]}n , where SIP is 5-sulfobenzene-1,3-dicarboxylate or 5-sulfoisophthalate, was obtained and characterized by elemental analysis and IR vibrational spectroscopy, and the single-crystal structure was determined by X-ray diffraction analysis...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080174/why-are-reactions-of-2-and-8-thioquinoline-derivatives-with-iodine-different
#3
Boris V Rudakov, Adam I Stash, Gennady I Makarov, Yury V Matveychuk, Dmitry A Zherebtsov, Ekaterina V Bartashevich
The crystal structures of 1,2-dihydro-1,1'-bi[thiazolo[3,2-a]quinoline]-10a,10a'-diium diiodide hemihydrate, C22 H16 N2 S2 2+ ·2I- ·0.5H2 O, and 1,2-dihydro-1,1'-bi[thiazolo[3,2-a]quinoline]-10a,10a'-diium iodide triiodide, C22 H16 N2 S2 2+ ·I- ·I3 - , obtained during the reaction of 1,4-bis(quinolin-2-ylsulfanyl)but-2-yne (2TQB) with iodine, have been determined at 120 K. The crystalline products contain the dication as a result of the reaction proceeding along the iodocyclization pathway. This is fundamentally different from the previously observed reaction of 1,4-bis(quinolin-8-ylsulfanyl)but-2-yne (8TQB) with iodine under similar conditions...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080173/a-two-dimensional-cadmium-ii-coordination-polymer-constructed-from-4-carboxy-1-4-carboxylatobenzyl-2-propyl-1h-imidazole-5-carboxylate-and-1-4-carboxylatobenzyl-2-propyl-1h-imidazole-4-carboxylate-ligands
#4
Fenfang Li, Miaoli Zhu, Liping Lu
Crystals of poly[[aqua[μ3 -4-carboxy-1-(4-carboxylatobenzyl)-2-propyl-1H-imidazole-5-carboxylato-κ5 O1 O1' :N3 ,O4 :O5 ][μ4 -1-(4-carboxylatobenzyl)-2-propyl-1H-imidazole-4-carboxylato-κ7 N3 ,O4 :O4 ,O4' :O1 ,O1' :O1 ]cadmium(II)] monohydrate], {[Cd2 (C15 H14 N2 O4 )(C16 H14 N2 O6 )(H2 O)]·H2 O}n or {[Cd2 (Hcpimda)(cpima)(H2 O)]·H2 O}n , (I), were obtained from 1-(4-carboxybenzyl)-2-propyl-1H-imidazole-4,5-dicarboxylic acid (H3 cpimda) and cadmium(II) chloride under hydrothermal conditions. The structure indicates that in-situ decarboxylation of H3 cpimda occurred during the synthesis process...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080172/synthesis-and-crystal-structure-of-an-m-4-l-6-tetrahedral-cage-with-outward-facing-pockets-from-a-substituted-pyrazolyl-pyridine-ligand
#5
Nawal K Al Rasbi, Michael D Ward
The self-assembly of metal-polydentate ligands to give supramolecular tetrahedral complexes is of considerable current interest. A new ligand, 4-benzyl-2-[1-(2-{[3-(4-benzylpyridin-2-yl)-1H-pyrazol-1-yl]methyl}benzyl)-1H-pyrazol-3-yl]pyridine (L), with chelating pyrazolyl-pyridine units substituted on the 4-position of the pyridyl ring with benzyl units, has been synthesized and fully characterized. The self-assembly of L with cobalt(II) gave rise to a tetrahedral cage (hexakis{μ-4-benzyl-2-[1-(2-{[3-(4-benzylpyridin-2-yl)-1H-pyrazol-1-yl]methyl}benzyl)-1H-pyrazol-3-yl]pyridine}perchloratotetracobalt(II) octakis(perchlorate) acetonitrile undecasolvate, [Co4 (ClO4 )(C38 H32 N6 )6 ](ClO4 )7 ·11CH3 CN) with approximate T symmetry...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080171/synthesis-and-characterization-of-two-one-dimensional-cd-ii-coordination-polymers-cps-with-5-amino-2-4-6-tribromoisophthalic-acid-and-flexible-n-donor-bipyridyl-ligands
#6
Chong Zhang, Kou Lin Zhang
The bromo-substituted aromatic dicarboxylic acid 5-amino-2,4,6-tribromoisophthalic acid (H2 ATBIP) was used to assemble with CdII ions in the presence of the N-donor flexible bipyridyl ligands 3,3'-(diazene-1,2-diyl)dipyridine (mzpy) and 1,3-bis(pyridin-3-ylmethyl)urea (3bpmu), leading to the formation of two chain coordination polymers by adopting solution methods, namely, catena-poly[[[triaqua(5-amino-2,4,6-tribromoisophthalato-κO)cadmium(II)]-μ-3,3'-(diazene-1,2-diyl)dipyridine-κ2 N1 :N1' ] dihydrate], {[Cd(C8 H2 Br3 NO4 )(C10 H8 N4 )(H2 O)3 ]·2H2 O}n or {[Cd(ATBIP)(mzpy)(H2 O)3 ]·2H2 O}n , (1), and catena-poly[[[tetraaquacadmium(II)]-μ-1,3-bis(pyridin-3-ylmethyl)urea-κ2 N1 :N1' -[diaquabis(5-amino-2,4,6-tribromoisophthalato-κO)cadmium(II)]-μ-1,3-bis(pyridin-3-ylmethyl)urea-κ2 N1 :N1' ] octahydrate], {[Cd(C8 H2 Br3 NO4 )(C12 H12 N4 O)(H2 O)3 ]·4H2 O}n or {[Cd(ATBIP)(3bpmu)(H2 O)3 ]·4H2 O}n , (2)...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080170/exploring-a-solvated-dimer-of-gefitinib-a-quantitative-analysis
#7
Deekshi Angira, Althaf Shaik, Sivapriya Kirubakaran, Vijay Thiruvenkatam
Gefitinib or Iressa is an orally administered anilinoquinazoline used in cancer chemotherapy for the treatment of lung and breast cancer. It is reported to exist in two polymorphic forms, a stable form I and a metastable form II. Both of the forms belong to the triclinic P-1 space group. In this work, we report the crystallization of Gefitinib to form a methanol solvate [systematic name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine methanol hemisolvate, C22 H24 ClFN4 O3 ·0...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080169/a-first-mn-member-in-the-struvite-morphotropic-series-csmn-h-2-o-6-po-4-hydrothermal-synthesis-crystal-structure-and-interconnections-within-the-family-of-related-phosphates
#8
Galina V Kiriukhina, Olga V Yakubovich, Ekaterina M Kochetkova, Olga V Dimitrova, Anatoliy S Volkov
Caesium manganese hexahydrate phosphate, CsMn(H2 O)6 (PO4 ), was synthesized under hydrothermal conditions. Its crystal structure was determined from single-crystal X-ray diffraction data. The novel phase crystallizes in the hexagonal space group P63 mc and represents the first manganese member in the struvite morphotropic series, AM(H2 O)6 (TO4 ). Its crystal structure is built from Mn(H2 O)6 octahedra and PO4 tetrahedra linked into a framework via hydrogen bonding. The large Cs atoms are encapsulated in the framework cuboctahedral cavities...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080168/making-an-order-the-concerted-alignment-of-mof-5-2-m-nb-and-ta-dipolar-anions-in-one-dimensional-coordination-chains-sustained-by-tris-3-4-5-trimethyl-1h-pyrazole-copper-ii
#9
Anastasiya V Sharko, Oliver Erhart, Harald Krautscheid, Kostiantyn V Domasevitch
Electronic distortions, which are inherent in the oxide fluoride anions [MOF5 ]2- (M = Nb and Ta), provide an origin of polar molecular arrangements for the development of new polar second-harmonic-generating, piezo-, pyro- and ferroelectric materials. It is still a challenge to expand this approach to the realm of metal-organic polymers, while insufficient control over the environment of the [MOF5 ]2- units results in their orientational disorder and loss of polarity. The structures of catena-poly[[tris(3,4,5-trimethyl-1H-pyrazole-κN2 )copper(II)]-μ-oxido-[tetrafluoridoniobium(V)]-μ-fluorido], [CuNbF5 O(C6 H10 N2 )3 ]n , (I), and its isostructural pentafluoridooxidotantalate(V) analogue, catena-poly[[tris(3,4,5-trimethyl-1H-pyrazole-κN2 )copper(II)]-μ-oxido-[tetrafluoridotantalum(V)]-μ-fluorido], [CuTaF5 O(C6 H10 N2 )3 ]n , (II), are the first examples of the strict orientational order of [MOF5 ]2- (M = Nb and Ta) in one-dimensional coordination chains...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080167/polymorphic-phase-transformations-of-3-chloro-trans-cinnamic-acid-and-its-solid-solution-with-3-bromo-trans-cinnamic-acid
#10
Manal A Khoj, Colan E Hughes, Kenneth D M Harris, Benson M Kariuki
We have investigated the polymorphic phase transformations above ambient temperature for 3-chloro-trans-cinnamic acid (3-ClCA, C9 H7 ClO2 ) and a solid solution of 3-ClCA and 3-bromo-trans-cinnamic acid (3-BrCA, C9 H7 BrO2 ). At 413 K, the γ polymorph of 3-ClCA transforms to the β polymorph. Interestingly, the structure of the β polymorph of 3-ClCA obtained in this transformation is different from the structure of the β polymorph of 3-BrCA obtained in the corresponding polymorphic transformation from the γ polymorph of 3-BrCA, even though the γ polymorphs of 3-ClCA and 3-BrCA are isostructural...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080166/single-crystals-of-the-filled-ti-2-n-type-%C3%AE-phase-ti-3-zn-3-o-x-x-1-07-and-1-23-prepared-using-a-bi-flux
#11
Hisanori Yamane, Keita Hiraka
Single crystals of the filled Ti2 Ni-type Ti3 Zn3 Ox η-phase (cubic, space group Fd-3m) having {111} facets were obtained by heating Ti, Zn and ZnO with a Bi flux. The lattice parameter of a single crystal prepared at 800°C was 11.4990 (2) Å, which is close to that of Ti3 Zn3 O∼0.5 (a = 11.502 Å), as reported by Rogl & Nowotny [Monatsh. Chem. (1977), 108, 1167-1180]. The occupancies of the O1 (16c) and O2 (8a) sites were 1 and 0.071 (12), respectively, and the composition of the crystal was determined to be Ti3 Zn3 O1...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080165/supramolecular-architecture-in-azaheterocyclic-phosphonates-iii-structures-of-an-ethyl-phosphonamidate-and-an-ethyl-phosphonate
#12
Anna Pietrzak, Jakub Modranka, Jakub Wojciechowski, Tomasz Janecki, Wojciech M Wolf
The novel crystal structures of ethyl (S)-P-(4-oxo-4H-benzo[4,5]thiazolo[3,2-a]pyrimidin-3-yl)-N-[(R)-1-phenylethyl]phosphonamidate, C20 H20 N3 O3 PS, I, and diethyl (4-isopropyl-2-oxo-3,4-dihydro-2H-benzo[4,5]thiazolo[3,2-a]pyrimidin-3-yl)phosphonate, C18 H25 N2 O4 PS, II, were characterized by X-ray diffraction analysis. The crystal packing of I is dominated by two infinite stacks composed of symmetry-independent molecules linked by distinctively different hydrogen-bond systems. The structure of II shows a ladder packing topology similar to those observed in related phosphorylated azaheterocycles...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080164/structural-and-spectroscopic-characterization-of-a-new-luminescent-ni-ii-complex-bis-2-4-dichloro-6-2-hydroxypropyl-iminomethyl-phenolato-%C3%AE%C2%BA-3-o-n-o-nickel-ii
#13
Duygu Akin Kara, Adem Donmez, Hulya Kara, M Burak Coban
The design and preparation of transition-metal complexes with Schiff base ligands are of interest due to their potential applications in the fields of molecular magnetism, nonlinear optics, dye-sensitized solar cells (DSSCs), sensing and photoluminescence. Luminescent metal complexes have been suggested as potential phosphors in electroluminescent devices. A new luminescent nickel(II) complex, [Ni(C10 H10 Cl2 NO2 )2 ], has been synthesized and characterized by single-crystal X-ray diffraction and elemental analysis, UV-Vis, FT-IR, 1 H NMR, 13 C NMR and photoluminescence spectroscopies, and LC-MS/MS...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080163/substituent-effects-of-two-isophthalate-derivatives-on-the-construction-of-cadmium-coordination-polymers-incorporating-a-dipyridyl-ligand
#14
Lin Wang, Qian Kun Zhou, Yun Xu, Ni Ya Li
In recent years, the design and construction of crystalline coordination complexes by the assembly of metal ions with multitopic ligands have attracted considerable attention because of the unique architectures and potential applications of these compounds. Two new coordination polymers, namely poly[[μ-trans-1-(2-aminopyridin-3-yl)-2-(pyridin-4-yl)ethene-κ2 N:N'](μ3 -5-methylisophthalato-κ4 O1 ,O1' :O3 :O3' )cadmium(II)], [Cd(C9 H6 O4 )(C12 H11 N3 )]n or [Cd(5-Me-ip)(2-NH2 -3,4-bpe)]n , (I), and poly[[μ-trans-1-(2-aminopyridin-3-yl)-2-(pyridin-4-yl)ethene-κ2 N:N'](μ2 -5-hydroxyisophthalato-κ4 O1 ,O1' :O3 :O5 )cadmium(II)], [Cd(C8 H4 O5 )(C12 H11 N3 )]n or [Cd(5-HO-ip)(2-NH2 -3,4-bpe)]n , (II), have been prepared hydrothermally by the self-assembly of Cd(NO3 )2 ·4H2 O and trans-1-(2-aminopyridin-3-yl)-2-(pyridin-4-yl)ethene (2-NH2 -3,4-bpe) with two similar dicarboxylic acids, i...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080162/construction-of-a-three-dimensional-supramolecular-framework-based-on-an-anionic-cadmium-ii-coordination-network-and-protonated-dipyridine-organic-cations
#15
Qian Kun Zhou, Lin Wang, Dong Liu
As a class of multifunctional materials, crystalline supramolecular complexes have attracted much attention because of their unique architectures, intriguing topologies and potential applications. In this article, a new supramolecular compound, namely catena-poly[4,4'-(buta-1,3-diene-1,4-diyl)dipyridin-1-ium [(μ4 -benzene-1,2,4,5-tetracarboxylato-κ6 O1 ,O1' :O2 :O4 ,O4' :O5 )cadmium(II)]], {(C14 H14 N2 )[Cd(C10 H2 O8 )]}n or {(1,4-H2 bpbd)[Cd(1,2,4,5-btc)]}n , has been prepared by the self-assembly of Cd(NO3 )2 ·4H2 O, benzene-1,2,4,5-tetracarboxylic acid (1,2,4,5-H4 btc) and 1,4-bis(pyridin-4-yl)buta-1,3-diene (1,4-bpbd) under hydrothermal conditions...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080161/first-heterobimetallic-ag-i-co-iii-coordination-compound-with-both-bridging-and-terminal-no-2-coordination-modes-synthesis-characterization-structural-and-computational-studies-of-pph-3-2-ag-i-%C3%AE-%C3%AE%C2%BA-2-o-o-%C3%AE%C2%BAn-no-2-co-iii-dmgh-2-%C3%AE%C2%BAn-no-2
#16
Reza Kia, Shiva Batmanghelich, Paul R Raithby
An unusual heterobimetallic bis(triphenylphosphane)(NO2 )AgI -CoIII (dimethylglyoximate)(NO2 ) coordination compound with both bridging and terminal -NO2 (nitro) coordination modes has been isolated and characterized from the reaction of [CoCl(DMGH)2 (PPh3 )] (DMGH2 is dimethylglyoxime or N,N'-dihydroxybutane-2,3-diimine) with excess AgNO2 . In the title compound, namely bis(dimethylglyoximato-1κ2 O,O')(μ-nitro-1κN:2κ2 O,O')(nitro-1κN)bis(triphenylphosphane-2κP)cobalt(III)silver(I), [AgCo(C4 H7 N2 O2 )2 (NO2 )2 (C18 H15 P)2 ], one of the ambidentate -NO2 ligands, in a bridging mode, chelates the AgI atom in an isobidentate κ2 O,O'-manner and its N atom is coordinated to the CoIII atom...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080160/crystal-polymorphs-of-6-phenylcarbamoyl-oxy-hexa-2-4-diyn-1-yl-isonicotinate
#17
Ryo Yamamoto, Shoma Minami, Tsunehisa Okuno
The title compound, C19 H14 N2 O4 , was found to have two crystal polymorphs, in which the molecular structures of the diacetylenic compound are broadly similar. The main structural difference between the polymorphs concerns the intermolecular hydrogen-bonding motifs adopted, namely a one-dimensional zigzag polymer linked by N-H...N(py) (py is pyridine) interactions in polymorph I and a centrosymmetric dimeric motif formed by N-H...O=C interactions in polymorph II. The diacetylene cores of the molecules stack along the a and b axes in polymorphs I and II, respectively...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/30080159/semisynthesis-and-absolute-configuration-of-a-novel-rearranged-19-20-%C3%AE-lactone-9%C3%AE-h-pimarane-diterpene
#18
Maria V Brito, Ricardo A Marques, Marcos C Mattos, Meiry E Alvarenga, Ana Karoline S M Valdo, Maria C F Oliveira, Felipe T Martins
Annonalide (3β,20-epoxy-3α,16-dihydroxy-15-oxo-7-pimaren-19,6β-olide, C20 H26 O6 , 1) is the major (9βH)-pimarane diterpene isolated from tubers of Cassimirella ampla, and it exhibits cytotoxic properties upon interaction with ctDNA. We have prepared new derivatives of 1 by modification of the (9βH)-pimarane backbone and report here the semisynthesis and absolute configuration of a novel rearranged 19,20-δ-lactone (9βH)-pimarane. Our approach was the reduction of the carbonyl groups of 1 with sodium borohydride, at positions C15 (no stereoselectivity) and C3 (stereoselective reduction), followed by rearrangement of the 6,19-γ-lactone ring into the six-membered 19,20-δ-lactone ring in 4a (3β,6β,16-trihydroxy-7-pimaren-19,20β-olide monohydrate, C20 H30 O6 ·H2 O)...
August 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29973426/single-crystal-structure-determination-of-two-new-ternary-bismuthides-rh-6-mn-5-bi-18-and-rhmnbi-3
#19
Peter Kainzbauer, Klaus W Richter, Herta Silvia Effenberger, Martin C J Marker, Herbert Ipser
A study of the ternary Rh-Mn-Bi phase diagram revealed the existence of two new ternary bismuthides, viz. hexarhodium pentamanganese octadecabismuthide (Rh6 Mn5 Bi18 ) and rhodium manganese tribismuthide (RhMnBi3 ). Their crystal structures represent new structure types. Rh6 Mn5 Bi18 , with a Wyckoff sequence a f2 g2 i5, crystallizes in the tetragonal system (space group P42 /mnm; Pearson symbol tP58), and RhMnBi3 , with a Wyckoff sequence a c g i q, crystallizes in the orthorhombic system (Cmmm; oS20). In the Rh6 Mn5 Bi18 structure, the transition metal atoms are linked into ribbon-like structural units aligned along the [001] direction, whereas planar sheets are formed in RhMnBi3 ...
July 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29973425/supramolecular-architectures-of-succinates-of-1-hydroxypropan-2-aminium-derivatives
#20
Ewa Żesławska, Wojciech Nitek, Henryk Marona, Anna M Waszkielewicz
Aminoalkanol and aroxyalkyl derivatives are known as potential anticonvulsants. Two new salts, namely bis{(R,S)-N-[2-(2,6-dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium} succinate (1s), C13 H22 NO2 + ·0.5C4 H4 O4 2- , and bis{(S)-(+)-N-[2-(2,6-dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium} succinate (2s), C13 H22 NO2 + ·0.5C4 H4 O4 2- , have been prepared and characterized by single-crystal X-ray diffraction. The N atoms are protonated by proton transfer from succinic acid. Salt 1s crystallizes in the space group P21 /n with one cation and half an anion in the asymmetric unit across an inversion centre, while (2s) crystallizes in the space group P21 with four cations and two anions in the asymmetric unit...
July 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
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