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Acta Crystallographica. Section E, Crystallographic Communications

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https://read.qxmd.com/read/30867961/crystal-structure-of-idelalisib-tert-butanol-monosolvate-dihydrate
#1
Sven Nerdinger, Marijan Stefinovic, Frank Richter, Jacek Olma, Michal Brysz, Tracy Walker, Volker Kahlenberg, Thomas Gelbrich
In the title structure, 5-fluoro-3-phenyl-2-[(1 S )-1-(9 H -purin-6-yl-amino)-prop-yl]quinazolin-4(3 H )-one (= idelalisib) tert -butanol monosolvate dihydrate, C22 H18 FN7 O·C4 H10 O·2H2 O, the idelalisib mol-ecule displays planar quinazoline and purine systems which are nearly perpendicular to one another. Seven distinct hydrogen-bonding inter-actions link the idelalisib, t -BuOH and water mol-ecules into a complex chain structure with the topology of a 2,3,4,5-connected 4-nodal net having the point symbol (3...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867960/crystal-structure-of-dilithium-potassium-citrate-li-2-kc-6-h-5-o-7-determined-from-powder-diffraction-data-and-dft-calculations
#2
Andrew J Cigler, James A Kaduk
The crystal structure of poly[μ-citrato-dilithium(I)potassium(I)], [Li2 K(C6 H5 O7 )] n , has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The citrate anion triply chelates to the K+ cation through the hydroxyl group, the central carboxyl-ate, and the terminal carboxyl-ate. The KO7 coordination polyhedra share edges, forming chains parallel to the a axis. These chains share edges with one tetra-hedral Li ion, and are bridged by edge-sharing pairs of the second tetra-hedral Li ion, forming layers parallel to the ac plane...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867959/synthesis-and-crystal-structure-of-1-3-di-tert-butyl-2-chloro-4-4-diphenyl-1-3-2%C3%AE-3-4-di-aza-phospha-siletidine
#3
Dennis Mo, Walter Frank
The chemical reaction of di-lithium N , N '-di( t but-yl)- Si , Si -di-phenyl-silanedi-amide and PCl3 yielded an off-white solid. Sublimation of the crude product under reduced pressure at elevated temperature gave colourless prismatic crystals of the title compound, C20 H28 ClN2 PSi, which crystallizes in the non-centrosymmetric monoclinic space group Cc. The asymmetric unit of the crystal structure contains one mol-ecule and it is dominated by the central SiN2 P four-membered ring, which is almost planar with a mean deviation of the atoms from the best plane of 0...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867958/crystal-structure-of-a-new-tripotassium-hexa-nickel-iron-hexa-phosphate
#4
Said Ouaatta, Abderrazzak Assani, Mohamed Saadi, Lahcen El Ammari
A new potassium-nickel iron phosphate, K3 Ni6 Fe(PO4 )6 , has been synthesized by solid-state reaction and structurally characterized by single-crystal X-ray diffraction and qualitative energy dispersive X-ray spectroscopy (EDS) analysis. The structure is built up by [FeO6 ], [PO4 ], and [NiO6 ] coordination polyhedra, which are linked to each other by edge and corner sharing to form zigzag layers parallel to the ab plane. These layers are inter-connected by [PO4 ] tetra-hedra and [NiO6 ] octa-hedra via common corners, leading to a three-dimensional framework delimiting large channels running along the [100] direction in which the K+ cations are localized...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867957/host-guest-supra-molecular-inter-actions-between-a-resorcinarene-based-cavitand-bearing-a-cooh-moiety-and-acetic-acid
#5
Alessandro Pedrini
The cavitand 5,11,17,23-tetra-methyl-4,24:6,10:12,16:18,22-tetra-kis-(methyl-enedi-oxy)resorcin[4]arene functionalized at the upper rim with a carb-oxy-lic acid group, CavCOOH-in , of chemical formula C37 H32 O10 , was synthesized in order to study its supra-molecular inter-actions with acetic acid in the solid state. Crystals suitable for X-ray diffraction analysis were obtained by slow evaporation of a di-chloro-methane-acetone solution of CavCOOH-in , to which glacial acetic acid had been added. The resulting compound, C37 H32 O10 ·2C2 H4 O2 ( 1 ) crystallizes in the space group P and its asymmetric unit consists of one mol-ecule of cavitand and two mol-ecules of acetic acid, one of which is encapsulated inside the aromatic cavity and disordered over two positions with a refined occupancy ratio of 0...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867956/ethyl-2-4-benzyl-3-methyl-6-oxo-1-6-dihydropyridazin-1-yl-acetate-crystal-structure-and-hirshfeld-surface-analysis
#6
Younes Zaoui, Youssef Ramli, Jamal Taoufik, Joel T Mague, Mukesh M Jotani, Edward R T Tiekink, M'hammed Ansar
The title compound, C16 H18 N2 O3 , is constructed about a central oxopyridazinyl ring (r.m.s. deviation = 0.0047 Å), which is connected to an ethyl-acetate group at the N atom closest to the carbonyl group, and benzyl and methyl groups second furthest and furthest from the carbonyl group, respectively. An approximately orthogonal relationship exists between the oxopyridazinyl ring and the best plane through the ethyl-acetate group [dihedral angle = 77.48 (3)°]; the latter lies to one side of the central plane [the Nr -Nr -Cm -Cc (r = ring, m = methyl-ene, c = carbon-yl) torsion angle being 104...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867955/crystal-structure-of-ba-2-co-bo-3-2
#7
Fatima-Ezahra N'Faoui, Jilali Aride, Ali Boukhari, M'Hamed Taibi, Mohamed Saadi, Lahcen El Ammari
Single crystals of dibarium cobalt(II) bis-(orthoborate), Ba2 Co(BO3 )2 , have been obtained from the melt. The crystal structure is composed of two isolated (BO3 )3- triangles linked to Co2+ cations. The resulting [CoO5 ] square pyramids and the borate anions make up branched rows extending parallel to [010]. The barium cations occupy two sites in the voids of this arrangement and exhibit coordination numbers of nine each. A comparison with the structures of other A 2 M (BO3 )2 compounds reveals a unique five-coordination of the small metal M in the title compound instead of four- or six-coordination for the other A 2 M (BO3 )2 compounds with M = Cu, Zn, Mg, Ca, or Cd...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867954/synthesis-and-crystal-structure-of-2-4-6-8-tetra-kis-3-5-di-tert-butyl-phen-oxy-pyrimido-5-4-d-pyrimidine-expansion-of-the-piedfort-concept
#8
James H Gall, David D MacNicol, Ross MacSween, Christopher S Frampton
The title host compound, C62 H84 N4 O4 , designed to self-assemble to form a new type of extended core Piedfort unit reminiscent of an eight-legged spider host, forms a number of crystalline inclusion compounds favouring oxygen-containing guest mol-ecules. We have established the presence of this unit in the unsolvated mol-ecular crystal at 100 K, which is monoclinic, space group P 21 / n , with Z = 8. The new Piedfort unit is chiral and its core structure closely approximates to D 2 symmetry, with both enanti-omers present in the crystal...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867953/synthesis-and-crystal-structure-of-a-new-coordination-polymer-based-on-lanthanum-and-1-4-phenyl-enedi-acetate-ligands
#9
Magatte Camara, Insa Badiane, Mamoudou Diallo, Carole Daiguebonne, Olivier Guillou
Reaction in gel between the sodium salt of 1,4-phenyl-enedi-acetic acid (Na2 C10 O4 H8 -Na2 p -pda) and lanthanum chloride yields single crystals of the three-dimensional coordination polymer poly[[tetra-aqua-tris-(μ-1,4-phenyl-enedi-acetato)-dilanthanum(III)] octa-hydrate], {[La2 (C10 H8 O4 )3 (H2 O)4 ]·8H2 O}∞ . The LaIII coordination polyhedron can be described as a slightly distorted monocapped square anti-prism. One of the two p -pda2- ligands is bound to four LaIII ions and the other to two LaIII ions...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867952/crystal-structure-hirshfeld-surface-analysis-and-dft-study-of-2-z-2-4-fluoro-benzyl-idene-4-prop-2-yn-1-yl-3-4-di-hydro-2-h-1-4-benzo-thia-zin-3-one
#10
Brahim Hni, Nada Kheira Sebbar, Tuncer Hökelek, Younes Ouzidan, Ahmed Moussaif, Joel T Mague, El Mokhtar Essassi
The title compound, C18 H12 FNOS, is built up from a 4-fluoro-benzyl-idene moiety and a di-hydro-benzo-thia-zine unit with a propynyl substituent, with the heterocyclic portion of the di-hydro-benzo-thia-zine unit adopting a shallow boat conformation with the propynyl substituent nearly perpendicular to it. The two benzene rings are oriented at a dihedral angle of 43.02 (6)°. In the crystal, C-HFlurphen ⋯FFlurphen (Flurphen = fluoro-phen-yl) hydrogen bonds link the mol-ecules into inversion dimers, enclosing R 2 2 (8) ring motifs, with the dimers forming oblique stacks along the a -axis direction...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867951/crystal-structure-of-potassium-4-amino-5-benzo-d-thia-zol-2-yl-6-methyl-sulfan-yl-pyrimidin-2-yl-phenyl-sulfon-yl-aza-nide-di-methyl-formamide-monosolvate-hemihydrate
#11
Rasha A Azzam, Galal H Elgemeie, Rokia R Osman, Peter G Jones
The title compound, K+ ·C18 H14 N5 O2 S3 - ·C3 H7 NO·0.5H2 O, was obtained in a reaction designed to deliver a neutral 2-pyrimidylbenzo-thia-zole. The anion is deprotonated at the sulfonamide nitro-gen. The asymmetric unit of the title compound contains two potassium cations, two anions, two mol-ecules of DMF and one of water. The anions display some conformational differences but each contains an intra-molecular N-H⋯Nbenzo-thia-zole hydrogen bond. The potassium ions both display a highly irregular six-coordination, different for each potassium ion...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867950/crystal-structure-and-hirshfeld-surface-analysis-of-a-schiff-base-z-6-5-chloro-2-meth-oxy-anilino-methyl-idene-2-hy-droxy-cyclo-hexa-2-4-dien-1-one
#12
Sibel Demir Kanmazalp, Onur Erman Doĝan, Volkan Taşdemir, Necmi Dege, Erbil Aĝar, Igor O Fritsky
The title compound, C14 H12 ClNO3 , is a Schiff base that exists in the keto-enamine tautomeric form and adopts a Z configuration. In the crystal, the dihedral angle between the planes of the benzene rings is 5.34 (15)°. The roughly planar geometry of the mol-ecule is stabilized by a strong intra-molecular N-H⋯O hydrogen bond. In the crystal, pairs of centrosymmetrically related mol-ecules are linked by O-H⋯O hydrogen bonds, forming R 2 2 (10) rings. Besides this, the mol-ecules form stacks along the [001] direction with C-H⋯π and C-H⋯Cl contacts between the stacks...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867949/crystal-structure-and-magnetic-properties-of-tris-4-1-2-meth-oxy-eth-yl-imidazol-2-yl-3-aza-but-3-enyl-amine-iron-ii-bis-hexa-fluorido-phosphate
#13
Kateryna Znovjyak, Igor O Fritsky, Iryna A Golenya, Tatiana Y Sliva, Matti Haukka
In the complex cation of the title compound, [Fe(C27 H41 N10 O3 )](PF6 )2 , the tripodal tris-{4-[1-(2-meth-oxy-eth-yl)imidazol-2-yl]-3-aza-but-3-en-yl}amine ligand is coordinated to an FeII ion through the nitro-gen atoms of three imidazole and three imino groups. The Fe atom exhibits a distorted octa-hedral geometry. In the crystal, l and d anti-podes are arranged in layers in the bc plane. Weak C⋯F and C-H⋯F/O contacts exist between the ligands of the complex cation and the PF6 - anions, generating a three-dimensional network...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867948/crystal-structure-of-3-meth-oxy-4-2-thia-zol-2-yl-diazen-1-yl-aniline-monohydrate
#14
Nutchanikan Phiromphu, Kittipong Chainok, Apisit Songsasen, Tanwawan Duangthongyou
In the title hydrated azo dye, C10 H10 N4 OS·H2 O, the benzene and thia-zole, are nearly coplanar, with a dihedral angle between their mean planes of 4.69 (17)°. The aromatic rings on the -N=N- moiety exhibit a trans configuration. The crystal structure features many types of inter-molecular inter-actions involving all the functional groups - strong hydrogen bonds (N⋯H and O⋯H), weak hydrogen bonds (C-H⋯O and C-H⋯N), C-H⋯π and π-π inter-actions - resulting in the formation of a three-dimensional framework...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867947/crystal-structure-of-chlorido-tris-2-iso-propyl-sulfan-yl-phen-yl-phosphane-%C3%AE%C2%BA-4-p-s-s-s-nickel-ii-tri-fluoro-methane-sulfonate
#15
Nobuhiro Takeda, Rin Oma, Masafumi Unno
The complex cation of the title compound, [NiCl{P(C6 H4 -2-S- i -Pr)3 }](CF3 SO3 ), has a slightly distorted trigonal-bipyramidal coordination geometry in which three S atoms are located in the equatorial plane, and one P and one Cl atom in the apical positions. In the cation, there are two intra-molecular C-H⋯S hydrogen bonds. In the crystal, there are some inter-molecular C-H⋯O and C-H⋯F hydrogen bonds formed between the cation and the anion. The tri-fluoro-methane-sulfonate anion and one of the methyl groups are both disordered over two sets of sites with occupancies of 0...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867946/csga-haso-4-2-the-first-ga-representative-of-the-rbal-haso-4-2-structure-type
#16
Karolina Schwendtner, Uwe Kolitsch
The crystal structure of hydro-thermally synthesized ( T = 493 K, 7 d) caesium gallium bis-[hydrogen arsenate(V)], CsGa(HAsO4 )2 , was solved by single-crystal X-ray diffraction. The compound crystallizes in the common RbAl(HAsO4 )2 structure type ( R 32) and consists of a basic tetra-hedral-octa-hedral framework topology that houses Cs+ cations in its channels. The AsO4 tetra-hedron is disordered over two positions with site occupancy factors of 0.946 (1) and 0.054 (1). Strong hydrogen bonds strengthen the network...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867945/crystal-structure-of-1-3-bis-2-4-6-tri-methyl-phen-yl-imidazolidin-2-yl-idene-di-chlorido-2-1-di-methyl-amino-eth-yl-benzyl-idene-ruthenium-including-an-unknown-solvate
#17
Kirill B Polyanskii, Kseniia A Alekseeva, Pavel A Kumandin, Zeliha Atioğlu, Mehmet Akkurt, Flavien A A Toze
The title compound, [RuCl2 (C21 H26 N2 )(C11 H15 N)], is an example of a new generation of N , N -dialkyl metallocomplex ruthenium catalysts with an N→Ru coordination bond as part of a six-membered chelate ring. The Ru atom has an Addison τ parameter of 0.234, which indicates a geometry inter-mediate between square-based pyramidal and trigonal-bipyramidal. The complex shows the usual trans arrangement of the two chloride ligands, with Ru-Cl bond lengths of 2.3397 (8) and 2.3476 (8) Å, and a Cl-Ru- Cl angle of 157...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867944/crystal-structure-of-a-1-1-adduct-of-tri-phenyl-tin-chloride-with-3-cyclo-hexhyl-2-phenyl-1-3-thia-zolidin-4-one
#18
Hemant P Yennawar, John Tierney, Kevin C Cannon
In the centrosymmetric (racemic) title compound, chlorido-(3-cyclo-hexhyl-2-phenyl-1,3-thia-zolidin-4-one-κ O )tri-phenyl-tin(IV), [Sn(C6 H5 )3 Cl(C15 H19 NOS)], the tin(IV) atom exhibits a trigonal-bipyramidal coordination geometry with the three phenyl groups in equatorial positions and the chloride anion and ligand oxygen atom present at axial sites [O-Sn-Cl = 175.07 (14)°]. The thia-zolidinone ring of the ligand adopts an envelope conformation with the S atom as the flap. The dihedral angles between the heterocycle ring plane (all atoms) are 44...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867943/crystal-structures-of-two-nickel-ii-macrocyclic-salts-5-7-7-12-12-14-hexa-methyl-1-4-8-11-tetra-aza-cyclo-tetra-deca-ne-nickel-ii-bis-perchlorate-monohydrate-and-5-7-7-12-12-14-hexa-methyl-1-4-8-11-tetra-aza-cyclo-tetra-deca-ne-nickel-ii-dibromide-trihydrate
#19
Peter W R Corfield, Virgil L Goedken
The crystal structure of the Ni-14 macrocycle salt, (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) bis-(perchlorate) hemihydrate, [Ni(C16 H36 N4 )]2 (ClO4 )4 ·H2 O, contains two different diasteriomeric macrocyclic cations in the asymmetric unit, one with two NH protons on each side of the cation ( Ia ), and the other with all four NH protons on the same side ( Ib ). The crystal structure of the bromide trihydrate salt of the same Ni-14 macrocyclic cation, namely (5,7,7,12,12,14-hexa-methyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)nickel(II) dibromide trihydrate, [Ni(C16 H36 N4 )]Br2 ·3H2 O ( II ), contains only the same diastereomer as Ib , with the four N-H bonds on the same side...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
https://read.qxmd.com/read/30867942/crystal-structure-and-hirshfeld-surfaces-analysis-of-the-nickel-ii-complex-of-the-shiff-base-ligand-6-6-1-e-1-e-ethane-1-2-diylbis-aza-nylyl-idene-bis-methanylyl-idene-bis-2-tri-fluoro-meth-oxy-phenol
#20
Sibel Demir Kanmazalp, Seher Meral, Necmi Dege, Aysen Alaman Agar, Igor O Fritsky
In the title complex, (6,6'-{(1 E ,1' E )-[ethane-1,2-diylbis(aza-nylyl-idene)]bis(methanylyl-idene)}bis-[2-(tri-fluoro-meth-oxy)phenol]-κ4 O , N , N ', O ')nickel(II), [Ni(C18 H12 F6 N2 O4 )], the nickel(II) ion has a square-planar coordination sphere, being ligated by two N and two O atoms of the Schiff base ligand 6,6'-{(1 E ,1' E )-[ethane-1,2-diylbis(aza-nylyl-idene)]bis-(methanylyl-idene)}bis-[2-(tri-fluoro-meth-oxy)phenol] ( L ). Inversion-related mol-ecules are linked by a short Ni⋯Ni inter-action of 3...
March 1, 2019: Acta Crystallographica. Section E, Crystallographic Communications
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