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Acta Crystallographica. Section E, Crystallographic Communications

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https://www.readbyqxmd.com/read/30443407/crystal-structure-of-fecl-3-2-%C3%AE-pc-h-p-2-pc-h-p-1-3-bis-2-di-phenyl-phosphanyleth-yl-3-h-imidazol-1-ium-with-an-unknown-solvent
#1
Nadja Stucke, Christian Näther, Felix Tuczek
The crystal structure of the title compound, bis-{μ-1,3-bis-[2-(di-phenyl-phosphan-yl)eth-yl]-1 H -imidazole-κ2 P : P '}bis-[tri-chlorido-iron(III)], [Fe2 Cl6 (C31 H31 N2 P2 )2 ] or [{FeCl3 }2 (μ-PCH P)2 ] (PCH P = C31 H31 N2 P2 ), consists of dinuclear complexes that are located about centres of inversion. The FeIII cation is in a distorted trigonal-bipyramidal coordination with three chloride ligands located in the trigonal plane and two P atoms of symmetry-related PCH P ligands occupying the axial positions...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443406/crystal-structure-of-bis-diiso-propyl-ammonium-molybdate
#2
Bougar Sarr, Abdou Mbaye, Cheikh Abdoul Khadir Diop, Frederic Melin, Petra Hellwig, Mamadou Sidibé, Yoann Rousselin
The organic-inorganic title salt, (C6 H16 N)2 [MoO4 ] or ( i Pr2 NH2 )2 [MoO4 ], was obtained by reacting MoO3 with diiso-propyl-amine in a 1:2 molar ratio in water. The molybdate anion is located on a twofold rotation axis and exhibits a slightly distorted tetra-hedral configuration. In the crystal structure, the diiso-propyl-ammmonium ( i Pr2 NH2 )+ cations and [MoO4 ]2- anions are linked to each other through N-H⋯O hydrogen bonds, generating rings with R 12 12 (36) motifs that give rise to the formation of a three-dimensional network...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443405/crystal-structure-at-100-k-of-bis-1-2-bis-di-phenyl-phosphan-yl-ethane-nickel-ii-bis-tri-fluoro-methane-sulfonate-a-possible-negative-thermal-expansion-mol-ecular-material
#3
Cristian A Cano-Benítez, Alejandro J Metta-Magaña, Álvaro Duarte-Ruiz
In the title salt, [Ni(C26 H24 P2 )2 ](CF3 SO3 )2 or [Ni(dppe)2 ]2+ ·(OTf- )2 [dppe = 1,2-bis-(di-phenyl-phosphan-yl)ethane and OTf- = tri-fluoro-methane-sulfonate], the Ni atom (site symmetry ) has a square-planar geometry with the bidentate ligands chelating the metal. As a result of the steric hindrance of the phenyl rings, the counter-ions are blocked from the metal coordination sphere. The dynamic disorder of the anion existing at 296 K is reduced at 100 K and based on these two temperatures, negative thermal expansion behaviour is observed...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443404/crystal-structure-and-hirshfeld-surface-analysis-of-e-1-4-7-di-methyl-quinolin-2-yl-methyl-idene-semicarbazide-dihydrate
#4
Ercan Aydemir, Sevgi Kansiz, Necmi Dege, Hasan Genc, Snizhana V Gaidai
In the title compound, C13 H14 N4 O·2H2 O, the organic mol-ecule is almost planar. In the crystal, the mol-ecules are linked by O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds, forming a two-dimensional network parallel to (10). Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (55.4%), H⋯O/O⋯H (14.8%), H⋯C/C⋯H (11.7%) and H⋯N/N⋯H (8.3%) inter-actions.
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443403/crystal-structure-and-hirshfeld-surface-analysis-of-4-z-1-butyl-4-2-oxo-propyl-idene-2-3-4-5-tetra-hydro-1-h-1-5-benzodiazepin-2-one
#5
Karim Chkirate, Nada Kheira Sebbar, Tuncer Hökelek, Damodaran Krishnan, Joel T Mague, El Mokhtar Essassi
The asymmetric unit of the title compound, C16 H20 N2 O2 , consists of two independent mol-ecules differing slightly in the conformations of the seven-membered rings and the butyl substituents, where the benzene rings are oriented at a dihedral angle of 34.56 (3)°. In the crystal, pairwise inter-molecular C-H⋯O and complementary intra-molecular C-H⋯O hydrogen bonds form twisted strips extending parallel to (012). These strips are connected into layers parallel to (111) by additional inter-molecular C-H⋯O hydrogen bonds...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443402/crystal-structure-of-1-butyl-3-2-indan-5-yl-amino-2-oxoeth-yl-1-h-imidazol-3-ium-chloride
#6
Vidya Zende, Tejpalsingh Ramsingh Girase, Nicolas Chrysochos, Anant Ramakant Kapdi, Carola Schulzke
In the cation of the title mol-ecular salt, C18 H24 N3 O+ ·Cl- , an intra-molecular C-H⋯O hydrogen bond stabilizes the almost coplanar orientation of the aromatic ring of the indane unit and the amide plane. In the crystal, the packing is dominated by inter-molecular C-H⋯Cl hydrogen-bonding inter-actions that result in the formation of slab-like structures propagating along [010]. The slabs are linked by weak C-H⋯O inter-actions, forming layers lying parallel to (100). The methyl-ene carbon atom of the indanyl substituent is disordered over two positions with a refined occupancy ratio of 0...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443401/synthesis-and-structural-characterization-of-four-di-chlorido-bis-cyclo-propyl-alkynyl-amidine-metal-complexes
#7
Sida Wang, Phil Liebing, Felix Engelhardt, Liane Hilfert, Sabine Busse, Frank T Edelmann
Deliberate hydrolysis of lithium cyclo-propyl-alkynylamidinates, Li[ c -C3 H5 -C≡C(N R ')2 ] [ R ' = i Pr, Cy = cyclo-hex-yl)], afforded the hitherto unknown neutral cyclo-propyl-alkynyl-amidine derivatives c -C3 H5 -C≡C-C(N R ')(NH R ') [ R ' = i Pr ( 1 ), Cy ( 2 )]. Subsequent reactions of 1 or 2 with metal(II) chlorides, M Cl2 ( M = Mn, Fe, Co), provided the title complexes di-chlorido-bis-(3-cyclo-propyl- N , N '-diisopropyl-prop-2-ynamidine)-manganese(II), [MnCl2 (C12 H20 N2 )2 ], ( 3 ), di-chlorido-bis-(3-cyclo-propyl- N , N '-diisopropyl-prop-2-ynamidine)-iron(II), [FeCl2 (C12 H20 N2 )2 ], ( 4 ), di-chlorido-bis-( N , N '-di-cyclo-hexyl-3-cyclo-propyl-prop-2-ynamidine)-iron(II), [FeCl2 (C18 H28 N2 )2 ], ( 5 ), and di-chlorido-bis-( N , N '-di-cyclo-hexyl-3-cyclo-propyl-prop-2-ynamidine)-cobalt(II), [CoCl2 (C18 H28 N2 )2 ], ( 6 ), or more generally M Cl2 [ c -C3 H5 -C≡C-C(N R ')(NH R ')]2 [ R ' = i Pr, M = Mn ( 3 ), Fe ( 4 ); R ' = Cy, M = Fe ( 5 ), Co ( 6 )] in moderate yields (30-39%)...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443400/crystal-structure-and-thermal-properties-of-bis-%C3%AE-2-meth-oxy-carbonyl-hydrazinyl-idene-acetato-%C3%AE%C2%BA-3-n-1-o-o-bis-di-aqua-thio-cyanato-%C3%AE%C2%BA-n-manganese-ii-tetra-hydrate
#8
Subbiyan Poornima, Thathan Premkumar, Raymond J Butcher, Subbaiah Govindarajan
The title compound, [Mn2 (C4 H5 N2 O4 )2 (NCS)2 (H2 O)4 ]·4H2 O (I), exists as a centrosymmetric dimer. Each dimeric unit consists of tridentate ( O , O , N )-chelating Schiff bases with symmetry-maintained μ- O -bridged carboxyl-ate anions, terminally bound thio-cyanate anions, and ligated and solvated water mol-ecules. The complex exhibits a distorted octa-hedron geometry and the centrosymmetric μ- O -bridged carboxyl-ate anions connect the two manganese atoms to form an M 2 O2 ring. In the crystal, the mol-ecules are inter-linked via strong N-H⋯O and O-H⋯O hydrogen-bonding contacts and weak O-H⋯S inter-molecular inter-actions, forming a three-dimensional mol-ecular network...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443399/crystal-structure-and-hirshfeld-surface-analysis-of-ethyl-2-4-3-methyl-2-oxo-1-2-di-hydro-quinoxalin-1-yl-meth-yl-1-h-1-2-3-triazol-1-yl-acetate
#9
Nadeem Abad, Youssef Ramli, Tuncer Hökelek, Nada Kheira Sebbar, Joel T Mague, El Mokhtar Essassi
The mol-ecule of the title compound, C16 H17 N5 O3 , is build up from two fused six-membered rings linked to a 1,2,3-triazole ring, which is attached to an ethyl azido-acetate group. The di-hydro-qinoxalinone portion is planar to within 0.0512 (12) Å and is oriented at a dihedral angle of 87.83 (5)° with respect to the pendant triazole ring. In the crystal, a combination of inter-molecular C-H⋯O and C-H⋯N hydrogen bonds together with slipped π-stacking [centroid-centroid distance = 3.7772 (12) Å] and C-H⋯π (ring) inter-actions lead to the formation of chains extending along the c -axis direction...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443398/crystal-structures-of-the-ir-iii-c-c-4-h-6-o-2-dppm-%C3%AE%C2%BA-3-p-c-o-dppm-h-cf-3-o-3-s-2-and-ir-iii-c-c-4-h-6-o-2-dppm-%C3%AE%C2%BA-2-p-c-co-dppm-h-cf-3-o-3-s-2-phosphorus-ylide-complexes-generated-by-a-wittig-type-carbon-carbon-coupling-reaction-of-a-carbodiphospho-rane-pcp
#10
Inge Schlapp-Hackl, Bettina Pauer, Christoph Falschlunger, Walter Schuh, Holger Kopacka, Klaus Wurst, Paul Peringer
The reaction of [IrIII {C(dppm)2 -κ3 P , C , P '}ClH(NH3 C2 )]Cl with ethyl diazo-acetate, a well known C=C coupling reagent, leads to the formation of a C=C unit, accompanied by N2 abstraction, reorganization of a dppm subunit and, considered as a whole, to the transformation of the PCP pincer carbodi-phospho-rane system to a phospho-rus ylide ligand. After removal of the halogenides, the iridium center is stabilized by the carbonyl O atom through the formation of a five-membered chelate ring. A PCO pincer ligand system is thereby generated, which coordinates the iridium(III) atom threefold in a facial manner...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443397/investigation-of-nitro-nitrito-photoisomerization-crystal-structures-of-trans-bis-acetyl-acetonato-o-o-pyridine-4-methyl-pyridine-3-hy-droxy-pridine-nitro-cobalt-iii
#11
Shigeru Ohba, Masanobu Tsuchimoto, Hiroki Miyazaki
The reaction cavities of the nitro groups in the title compounds, trans -bis-(acetyl-acetonato-κ2 O , O ')(nitro)(pyridine-κ N )cobalt(III), [Co(C5 H7 O2 )2 (NO2 )(C5 H5 N)], (I), trans -bis-(acetyl-acetonato-κ2 O , O ')(4-methyl-pyridine-κ N )(nitro)cobalt(III), [Co(C5 H7 O2 )2 (NO2 )(C6 H7 N)], (II), and trans -bis-(acetyl-acetonato-κ2 O , O ')(3-hy-droxy-pyridine-κ N )(nitro)cobalt(III) monohydrate, [Co(C5 H7 O2 )2 (NO2 )(C5 H5 NO)]·H2 O, (III), have been investigated to reveal that bifurcated inter-molecular C(py)-H⋯O,O contacts in (III) are unfeasible for the nitro-nitrito photochemical linkage isomerization process...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443396/the-first-spontaneous-resolution-of-a-sulfoxide-dianin-s-compound-analogue-r-4-4-hy-droxy-phen-yl-2-2-4-tri-methyl-thia-chroman-1-oxide
#12
James H Gall, J Derek White, David D MacNicol, Christopher S Frampton
The title sulfoxide, C18 H20 O2 S, was prepared by controlled oxidation of thia -Dianin's compound using hydrogen peroxide in glacial acetic acid. On recrystallization from glacial acetic acid, it was found to form unsolvated, spontaneously resolved crystals, the initial crystal structure analysis revealing the presence of both sulfoxide epimers in the crystal. On multiple recrystallization a single epimer was observed, with crystallization occurring in the unchanged ortho-rhom-bic space group P 21 21 21 , with Z' = 1...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443395/synthesis-crystallographic-analysis-and-hirshfeld-surface-analysis-of-4-bromo-2-2-5-bromo-2-nitro-phen-yl-hydrazin-1-yl-idene-meth-yl-5-fluoro-phenol
#13
Mavise Yaman, Ercan Aydemir, Necmi Dege, Erbil Agar, Turganbay S Iskenderov
The title compound, C13 H8 Br2 FN3 O3 , is nearly planar with a dihedral angle of 10.6 (4)° between the two benzene rings. Intra-molecular N-H⋯O and O-H⋯N hydrogen bonds occur. In the crystal, the mol-ecules are linked by weak C-H⋯O and C-H⋯Br hydrogen bonds. The roles of the inter-molecular inter-actions in the crystal packing were clarified using Hirshfeld surface analysis.
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443394/the-methanol-sesquisolvate-of-sodium-naproxen
#14
Helene Kriegner, Matthias Weil, Matthew J Jones
The asymmetric unit of the methanol solvate of sodium naproxen, systematic name: sodium (2 S )-2-(6-meth-oxy-naphthalen-2-yl)propano-ate methanol sesquisolvate, Na+ ·C14 H13 O3 - ·1.5CH3 OH, comprises two formula units of the mol-ecular salt and three methanol mol-ecules. One of the sodium cations exhibits a coordination number of six and is bonded to three carboxyl-ate O atoms and three methanol OH groups whereas the second sodium cation has a coordination number of seven, defined by five carboxyl-ate O atoms and two methanol OH groups...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443393/crystal-structures-of-three-halide-salts-of-l-asparagine-an-isostructural-series
#15
Lygia S de Moraes, Alan R Kennedy, Charlie R Logan
The structures of three monohydrated halide salt forms of l-asparagine are presented, viz. l-asparaginium chloride monohydrate, C4 H9 N2 O3 + ·Cl- ·H2 O, (I), l-asparaginium bromide monohydrate, C4 H9 N2 O3 + ·Br- ·H2 O, (II), and l-asparaginium iodide monohydrate, C4 H9 N2 O3 + ·I- ·H2 O, (III). These form an isomorphous and isostructural series. The C-C-C-C backbone of the amino acid adopts a gauche conformation in each case [torsion angles for (I), (II) and (III) = -55.4 (2), -55.6 (5) and -58...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443392/crystal-structure-and-hirshfeld-surface-analysis-of-e-n-benzyl-idene-4-chloro-benzene-sulfono-hydrazide-and-of-its-e-4-chloro-n-ortho-and-para-methyl-benzyl-idene-benzene-sulfono-hydrazide-derivatives
#16
Akshatha R Salian, Sabine Foro, B Thimme Gowda
( E )- N '-Benzyl-idene-4-chloro-benzene-sulfono-hydrazide, C13 H11 ClN2 O2 S, (I), and its ortho - and para -methyl-substituted derivatives, C14 H13 ClN2 O2 S, namely ( E )-4-chloro- N '-(2-methyl-benzyl-idene)benzene-sulfono-hydrazide, (II), and ( E )-4-chloro- N '-(4-methyl-benzyl-idene)benzene-sulfono-hydrazide, (III), have been synthesized, characterized spectroscopically and their crystal structures determined to investigate the effect of the substitution site of the benzyl-idene group on the structural and supra-molecular features in these compounds...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443391/crystal-structure-of-diethyl-ether-%C3%AE%C2%BA-o-5-10-15-20-tetra-kis-2-iso-thio-cyanato-phen-yl-porphyrinato-%C3%AE%C2%BA-4-n-zinc-diethyl-ether-solvate
#17
Lisa Leben, Eike Schaub, Christian Näther, Rainer Herges
The crystal structure of the title compound, [Zn(C48 H24 N8 S4 )(C4 H10 O)]·C4 H10 O, consists of discrete porphyrin complexes that are located on a twofold rotation axis. The ZnII cation is fivefold coordinated by four N atoms of the porphyrin moiety and one O atom of a diethyl ether mol-ecule in a slightly distorted square-pyramidal environment with the diethyl ether mol-ecule in the apical position. The porphyrin backbone is nearly planar with the metal cation slightly shifted out of the plane towards the coordinating diethyl ether mol-ecule...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443390/crystal-structure-of-5-15-dihexyl-5-15-di-hydro-benzo-2-1-b-4-3-c-dicarbazole-hexane-0-375-solvate
#18
Dingchao Zhang, Longqiang Shi, Zhi Liu, Li Li, Zhenhao Hu, Deliang Cui, Jing Yang
The title compound, C38 H40 N2 ·0.375C6 H14 , crystallizes in the monoclinic space group P 21 / c and has a host-guest structure with the helicene molecules forming a porous structure and mol-ecules of hexane inserted into the holes. The dihedral angles between the two carbazole sections of the right- and left-handed helicenes are 27.44 (3) and 25.63 (3)°, respectively. There are no classical π-π inter-actions or hydrogen-bonding inter-actions present between adjacent mol-ecules in the crystal structure...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443389/crystal-structure-and-hirshfeld-surface-analysis-of-dimethyl-3a-s-6-r-6a-s-7-s-2-2-2-2-tri-fluoro-acet-yl-2-3-di-hydro-1-h-6-h-7-h-3a-6-7-9a-di-epoxy-benzo-de-iso-quinoline-3a-1-6a-di-carboxyl-ate
#19
Zeliha Atioğlu, Mehmet Akkurt, Flavien A A Toze, Pavel V Dorovatovskii, Narmina A Guliyeva, Humay M Panahova
The title mol-ecule, C18 H16 F3 NO7 , comprises a fused cyclic system containing four five-membered (two di-hydro-furan and two tetra-hydro-furan) rings and one six-membered (piperidine) ring. The five-membered di-hydro-furan and tetra-hydro-furan rings adopt envelope conformations, and the six-membered piperidine ring adopts a distorted chair conformation. Intra-molecular O ⋯ F inter-actions help to stabilize the conformational arrangement. In the crystal structure, mol-ecules are linked by weak C-H⋯O and C-H⋯F hydrogen bonds, forming a three-dimensional network...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30443388/crystal-structure-of-the-thalidomide-analog-3a-r-7a-s-2-2-6-dioxopiperidin-3-yl-hexa-hydro-1-h-iso-indole-1-3-2-h-dione
#20
Yousef Hijji, Ellis Benjamin, Jerry P Jasinski, Ray J Butcher
The title compound, C13 H16 N2 O4 , crystallizes in the monoclinic centrosymmetric space group, P 21 / c , with four mol-ecules in the asymmetric unit, thus there is no crystallographically imposed symmetry and it is a racemic mixture. The structure consists of a six-membered unsaturated ring bound to a five-membered pyrrolidine-2,5-dione ring N-bound to a six-membered piperidine-2,6-dione ring and thus has the same basic skeleton as thalidomide, except for the six-membered unsaturated ring substituted for the aromatic ring...
November 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
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