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Acta Crystallographica. Section C, Structural Chemistry

John E Ellis, Mikhail E Minyaev, Ilya E Nifant'ev, Andrei V Churakov
The structural study of Sc complexes containing dianions of anthracene and tetraphenylethylene should shed some light on the nature of rare-earth metal-carbon bonding. The crystal structures of (18-crown-6)bis(tetrahydrofuran-κO)sodium bis(η6 -1,1,2,2-tetraphenylethenediyl)scandium(III) tetrahydrofuran disolvate, [Na(C4 H8 O)2 (C12 H24 O6 )][Sc(C26 H20 )2 ]·2C4 H8 O or [Na(18-crown-6)(THF)2 ][Sc(η6 -C2 Ph4 )2 ]·2(THF), (1b), (η5 -1,3-diphenylcyclopentadienyl)(tetrahydrofuran-κO)(η6 -1,1,2,2-tetraphenylethenediyl)scandium(III) toluene hemisolvate, [Sc(C17 H13 )(C26 H20 )(C4 H8 O)]·0...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Norman Lu, Chih Chieh Kung, Jia Yu Huang, Yu Xuan Li, Chung Kuang Yang, Yuh Sheng Wen, Ling Kang Liu
The polyfluorinated title compounds, [MBr2 (C18 H16 F8 N2 O2 )] or [4,4'-(HCF2 CF2 CH2 OCH2 )2 -2,2'-bpy]MBr2 , (1) (M = Pd and bpy is bipyridine) and (2) (M = Pt), have -CH(α)2 OCH(β)2 CF2 CF2 H side chains with methylene H-atom donors at the α and β sites, and methine H-atom donors at the terminal sites, in addition to aromatic H-atom donors. In contrast to the original expectation of isomorphous structures, (1) crystallizes in the space group C2/c and (2) in P21 /n, with similar unit-cell volumes and Z = 4...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Ricardo F Mendes, Ana D G Firmino, João P C Tomé, Filipe A Almeida Paz
A three-dimensional metal-organic framework (MOF), poly[[μ6 -5'-pentahydrogen [1,1'-biphenyl]-3,3',5,5'-tetrayltetrakis(phosphonato)]erbium(III)] 2.5-hydrate], formulated as [Er(C12 H11 O12 P4 )]·2.5H2 O or [Er(H5 btp)]·2.5H2 O (I) and isotypical with a Y3+ -based MOF reported previously by our research group [Firmino et al. (2017b). Inorg. Chem. 56, 1193-1208], was constructed based solely on Er3+ and on the polyphosphonic organic linker [1,1'-biphenyl]-3,3',5,5'-tetrakis(phosphonic acid) (H8 btp). The present work describes our efforts to introduce lanthanide cations into the flexible network, demonstrating that, on the one hand, the compound can be obtained using three distinct experimental methods, i...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Madiha Nisar, Lawrence W Y Wong, Herman H Y Sung, Richard K Haynes, Ian D Williams
The stoichiometry, X-ray structures and stability of four pharmaceutical cocrystals previously identified from liquid-assisted grinding (LAG) of 11-azaartemisinin (11-Aza; systematic name: 1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[,13 .08,13 ]hexadecan-10-one) with trans-cinnamic (Cin), maleic (Mal) and fumaric (Fum) acids are herein reported. trans-Cinnamic acid, a mono acid, forms 1:1 cocrystal 11-Aza:Cin (1, C15 H23 NO4 ·C9 H8 O2 ). Maleic acid forms both 1:1 cocrystal 11-Aza:Mal (2, C15 H23 NO4 ·C4 H4 O4 ), in which one COOH group is involved in self-catenation, and 2:1 cocrystal 11-Aza2 :Mal (3, 2C15 H23 NO4 ·C4 H4 O4 )...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Olga Drath, Robert W Gable, Colette Boskovic
The combination of cobalt, 3,5-di-tert-butyldioxolene (3,5-dbdiox) and 1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane (tpch) yields two coordination polymers with different connectivities, i.e. a one-dimensional zigzag chain and a two-dimensional sheet. Poly[[bis(3,5-di-tert-butylbenzene-1,2-diolato)bis(1,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-yl-3-olato)[μ4 -1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane]cobalt(III)]-ethanol-water 1/7/5], {[Co2 (C14 H20 O2 )4 (C26 H24 N4 O)]·7C2 H5 OH·5H2 O}n or {[Co2 (3,5-dbdiox)4 (tpch)}·7EtOH·5H2 O}n , is the second structurally characterized example of a two-dimensional coordination polymer based on linked {Co(3,5-dbdiox)2 } units...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Xiao Gang Chen, Ji Xing Gao, Xiu Ni Hua, Wei Qiang Liao
The rational selection of ligands is vitally important in the construction of new organic-inorganic hybrid three-dimensional perovskite complexes. As part of an exploration of perovskite-type materials, two new Na-I compounds based on the piperazine ligand, namely poly[piperazinediium [tri-μ-iodido-sodium]], {(C4 H12 N2 )[NaI3 ]}n , 1, and catena-poly[tris(piperazinediium) [[triiodidosodium]-μ-iodido] triiodide monohydrate], {(C4 H12 N2 )3 [NaI4 ]I3 ·H2 O}n , 2, have been synthesized by adjusting the stoichiometric ratio of sodium iodide and piperazine, and were characterized by single-crystal X-ray diffraction...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Karolina Schwendtner, Uwe Kolitsch
The crystal structures of hydrothermally synthesized (T = 493 K, 7-9 d) rubidium aluminium bis[hydrogen arsenate(V)], RbAl(HAsO4 )2 , caesium iron bis[hydrogen arsenate(V)], CsFe(HAsO4 )2 , rubidium dialuminium arsenic(V) hexakis[hydrogen arsenate(V)], RbAl2 As(HAsO4 )6 , and caesium diiron arsenic(V) hexakis[hydrogen arsenate(V)], CsFe2 As(HAsO4 )6 , were solved by single-crystal X-ray diffraction. The four compounds with the general formula M+ M3+ (HAsO4 )2 adopt the RbFe(HPO4 )2 structure type (R-3c) and a closely related new structure type, which is characterized by a different stacking order of the building units, leading to noncentrosymmetric space-group symmetry R32...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Malitsatsi J Mnguni, Joseph P Michael, Andreas Lemmerer
An analysis and classification of the 2925 neutral binary organic cocrystals in the Cambridge Structural Database is reported, focusing specifically on those both showing polymorphism and containing an active pharmaceutical ingredient (API). The search was confined to molecules having only C, H, N, O, S and halogens atoms. It was found that 400 out of 2925 cocrystals can be classified as pharmaceutical cocrystals, containing at least one API, and that of those, 56 can be classified as being polymorphic cocrystals...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Ouafa Dammene Debbih, Assia Sid, Rafika Bouchene, Sofiane Bouacida, Wissam Mazouz, Noureddine Gherraf
Two chalcones were synthesized by the aldolic condensation of enolizable aromatic ketones with substituted benzaldehydes under Claisen-Schmidt reaction conditions and then treated with 2,4-dinitrophenylhydrazine to yield their corresponding hydrazones. The two (E,Z)-2,4-dinitrophenylhydrazone structures, namely (Z)-1-(2,4-dinitrophenyl)-2-[(E)-3-(4-methylphenyl)-1-phenylallylidene]hydrazine, C22 H18 N4 O4 , (H1), and (Z)-1-[(E)-3-(4-chlorophenyl)-1-(naphthalen-1-yl)allylidene]-2-(2,4-dinitrophenyl)hydrazine, C25 H17 ClN4 O4 , (H2), were isolated by recrystallization and characterized by FT-IR, UV-Vis, single-crystal and powder X-ray diffraction methods...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Justo Cobo, Daniel E Vicentes, Ricaurte Rodríguez, Antonio Marchal, Christopher Glidewell
A concise and efficient synthesis of 6-benzimidazolyl-5-nitrosopyrimidines has been developed using Schiff base-type intermediates derived from N4 -(2-aminophenyl)-6-methoxy-5-nitrosopyrimidine-2,4-diamine. 6-Methoxy-N4 -{2-[(4-methylbenzylidene)amino]phenyl}-5-nitrosopyrimidine-2,4-diamine, (I), and N4 -{2-[(ethoxymethylidene)amino]phenyl}-6-methoxy-5-nitrosopyrimidine-2,4-diamine, (III), both crystallize from dimethyl sulfoxide solution as the 1:1 solvates C19 H18 N6 O2 ·C2 H6 OS, (Ia), and C14 H16 N6 O3 ·C2 H6 OS, (IIIa), respectively...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Xin Bo Zhou, Jian Rong Zhu, Jian Ming Gu, Xiu Rong Hu
Cisapride monohydrate (systematic name: 4-amino-5-chloro-N-{(3RS,4SR)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide monohydrate), C23 H29 ClFN3 O4 ·H2 O, is a nondopamine-blocking gastrokinetic drug. A new polymorph of cisapride monohydrate has been reported nearly three decades after the report of its first known crystal structure [Collin et al. (1989). J. Mol. Struct. 214, 159-175]. The second polymorph is also monoclinic, but with different unit-cell parameters. A comparison of both polymorphic forms shows that the difference is thus not in the molecular conformation but in the arrangements of molecules in the crystal packing...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Katja Traven, Iztok Turel, Julia Koziskova, Lukáč Bučinský, Jozef Koǽíšek
The simultaneous crystallization of different polymorphs, i.e. concomitant polymorphism, is a phenomenon which, when properly recognized and studied, can provide useful information for a variety of disciplines. It is rare for ruthenium complexes, although it has been observed. In the synthesis of the ruthenium(II) complex chlorido(η6 -p-cymene)(dimethyl 2,2'-bypyridine-4,5-dicarboxylate-κ2 N,N')ruthenium(II) hexafluoridophosphate, [RuCl(C10 H14 )(C14 H12 N2 O4 )]PF6 , concomitant polymorphs were crystallized under the same conditions...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Mikhail E Minyaev, Sof'ya A Korchagina, Alexander N Tavtorkin, Andrei V Churakov, Ilya E Nifant'ev
The reactions of K[(2,6-i Pr2 C6 H3 -O)2 POO] either with LaCl3 (H2 O)7 or with Nd(NO3 )3 (H2 O)6 in a 3:1 molar ratio, followed by vacuum drying and recrystallization from alkanes, have led to the formation of diaquapentakis[bis(2,6-diisopropylphenyl) phosphato]-μ-hydroxido-dilanthanum hexane disolvate, [La2 (C24 H34 O4 P)5 (OH)(H2 O)2 ]·2C6 H14 , (1)·2(hexane), and tetraaquatetrakis[bis(2,6-diisopropylphenyl) phosphato]-μ-hydroxido-dineodymium bis(2,6-diisopropylphenyl) phosphate heptane disolvate, [Nd2 (C24 H34 O4 P)4 (OH)(H2 O)4 ]·2C6 H14 , (2)·2(heptane)...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Xiang Chen, Cong Zhang, Yang Bai, Zhaoqi Guo, Yanru Yao, Jirong Song, Haixia Ma
A new unsymmetrical s-tetrazine derivative, namely 4-({2-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]hydrazin-1-ylidene}methyl)phenol (DPHM), C14 H14 N8 O, was synthesized based on 3-(3,5-dimethylpyrazol-1-yl)-6-hydrazinyl-s-tetrazine (DPHT). The structure was characterized by elemental analysis and single-crystal X-ray diffraction. Crystal structure determination shows that DPHM crystallizes in the monoclinic P21 /c space group with high coplanarity and a zigzag layered structure. In addition, its thermal behaviour was investigated by DSC and TG-DTG methods...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Binrong Yao, Ning Li, Chunhua Wang, Guige Hou, Qingguo Meng, Ke Yan
3,5-Bis(arylidene)piperidin-4-one derivatives (BAPs) display good antitumour activity because of their double α,β-unsaturated ketone structural characteristics. Reported BAPs have generally been symmetric and asymmetric BAPs have been little documented. Three asymmetric BAPs, namely (5E)-3-(4-tert-butylbenzylidene)-5-(4-fluorobenzylidene)-1-methylpiperidin-4-one, C24 H26 FNO, (5), (5E)-3-(4-tert-butylbenzylidene)-5-(3,5-dimethoxybenzylidene)-1-methylpiperidin-4-one, C26 H31 NO3 , (6), and (5E)-3-{3-[(E)-(2,3-dihydroxybenzylidene)amino]benzylidene}-5-(2-fluorobenzylidene)-1-methylpiperidin-4-one, C27 H23 FN2 O3 , (12), were generated by Claisen-Schmidt condensation...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Denis Prodius, Magdalena Wilk-Kozubek, Anja Verena Mudring
A microcrystalline carboxyl-functionalized imidazolium chloride, namely 1-carboxymethyl-3-ethylimidazolium chloride, C7 H11 N2 O2 + ·Cl- , has been synthesized and characterized by elemental analysis, attenuated total reflectance Fourier transform IR spectroscopy (ATR-FT-IR), single-crystal X-ray diffraction, thermal analysis (TGA/DSC), and photoluminescence spectroscopy. In the crystal structure, cations and anions are linked by C-H...Cl and C-H...O hydrogen bonds to create a helix along the [010] direction...
June 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Olga Yakubovich, Galina Kiriukhina, Larisa Shvanskaya, Olga Maximova, Anatoliy Volkov, Olga Dimitrova, Evgeniy Ovchenkov, Oleg Yumashev, Asif Iqbal, Badiur Rahaman, Tanusri Saha-Dasgupta, Alexander Vasiliev
Rubidium tetramanganese tris(phosphate), RbMn4 (PO4 )3 , has been synthesized as single crystals under hydrothermal conditions. The crystal structure was refined in the space group Pnnm (D2h 12 ). It is argued that the size factor RM /RA , i.e. the ratio of the A+ ionic radius to the M2+ ionic radius, within the morphotropic series AM4 (TO4 )3 corresponds to a specific type of crystal structure. At low temperatures, the antiferromagnet superimposed on a buckled kagomé network in RbMn4 (PO4 )3 experiences a transition into a long-range ordered state with finite spontaneous magnetization...
May 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Chen Liang Zhao, Md Shahid Sarwar, Jiang Hai Ye, Chuen Fai Ku, Wan Fei Li, Guo Yong Luo, Jing Jie Zhang, Jun Xu, Zhao Feng Huang, Siu Wai Tsang, Lu Tai Pan, Hong Jie Zhang
We report the isolation of a novel diterpene, designated as `amethane', from Isodon amethystoides (Lamiaceae). The diterpene [amethinol A; systematic name: (4aR,4bR,7R,10aS)-4b,7-dihydroxy-7-isopropyl-1,1-dimethyl-9-oxododecahydrobenzo[a]azulene-4a(2H)-carboxylic acid], possesses a unique skeleton containing a six/five/seven-membered tricyclic system. Intermolecular O-H...O close contacts were found to the carboxyl, carbonyl and hydroxy groups, connecting molecules into a two-dimensional structure. A possible biosynthetic pathway has been proposed...
May 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
A L M Batista de Carvalho, S F Parker, L A E Batista de Carvalho, M P M Marques
The introduction of cisplatin to oncology, in the 1970s, marked the onset of the search for novel and improved metal-based anticancer drugs. Polynuclear PtII and PdII complexes with linear alkylamines as bridging ligands are a class of potential antineoplastic agents that have shown promising cytotoxicity against low-prognosis human cancers, such as metastatic breast adenocarcinoma and osteosarcoma. The present study reports an analysis of [μ-N,N'-bis(3-aminopropyl)butane-1,4-diamine-κ4 N,N':N'',N''']bis[dichloridoplatinum(II)], [Pt2 Cl4 (C10 H26 N4 )], denoted Pt2 Spm (Spm is spermine), by vibrational spectroscopy coupled to theoretical calculations...
May 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
Sviatoslav Baranets, Hua He, Svilen Bobev
Three isostructural transition-metal arsenides and germanides, namely niobium nickel arsenide, Nb0.92(1) NiAs, niobium cobalt arsenide, NbCoAs, and niobium nickel germanide, NbNiGe, were obtained as inadvertent side products of high-temperature reactions in sealed niobium containers. In addition to reporting for the very first time the structures of the title compounds, refined from single-crystal X-ray diffraction data, this article also serves as a reminder that niobium containers may not be suitable for the synthesis of ternary arsenides and germanides by traditional high-temperature reactions...
May 1, 2018: Acta Crystallographica. Section C, Structural Chemistry
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