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Acta Crystallographica. Section E, Crystallographic Communications

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https://www.readbyqxmd.com/read/28083145/crystal-structure-of-dirubidium-hydrogen-citrate-from-laboratory-x-ray-powder-diffraction-data-and-dft-comparison
#1
Alagappa Rammohan, James A Kaduk
The crystal structure of dirubidium hydrogen citrate, 2Rb(+)·HC6H5O7(2-), has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The un-ionized carb-oxy-lic acid group forms helical chains of very strong hydrogen bonds (O⋯O ∼ 2.42 Å) along the b axis. The hy-droxy group participates in a chain of intra- and inter-molecular hydrogen bonds along the c axis. These hydrogen bonds result in corrugated hydrogen-bonded layers in the bc plane...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083144/crystal-structure-of-a-rare-trigonal-bipyramidal-titanium-iv-coordination-complex-tri-chlorido-3-3-di-tert-butyl-2-hy-droxy-5-5-6-6-tetra-methyl-1-1-biphenyl-2-olato-%C3%AE%C2%BAo-2-tetra-hydro-furan-%C3%AE%C2%BAo-titanium-iv
#2
Yun Young Kim, Joseph M Tanski
The title compound, [Ti(C24H33O2)Cl3(C4H8O)], is a rare example of a trigonal-bipyramidal titanium coordination complex with three chloride and two oxygen donor ligands. The asymmetric unit contains two independent mol-ecules having essentially the same conformation. The mol-ecules feature the titanium(IV) metal cation complexed with three chloride ligands, a tetra-hydro-furan mol-ecule, and one oxygen atom from the resolved ligand precursor (R)-(+)-5,5',6,6'-tetra-methyl-3,3'-di-t-butyl-1,1'-biphenyl-2,2'-diol, where the remaining phenolic hydrogen atom engages in inter-molecular O-H⋯Cl hydrogen bonding...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083143/crystal-structure-of-2r-3ar-2-phenyl-sulfonyl-2-3-3a-4-5-6-hexa-hydro-pyrrolo-1-2-b-isoxazole
#3
Yaiza Hernández, Isidro Marcos, Narciso M Garrido, Francisca Sanz, David Diez
The title compound, C12H15NO3S, was prepared by 1,3-dipolar cyclo-addition of 3,4-di-hydro-2H-pyrrole 1-oxide and phenyl vinyl sulfone. In the mol-ecule, both fused five-membered rings display a twisted conformation. In the crystal, C-H⋯O hydrogen bonds link neighbouring mol-ecules, forming chains running parallel to the b axis.
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083142/crystal-structure-and-absolute-configuration-of-3ar-3-ar-7as-7-as-2-2-2-2-tetra-methyl-3a-6-7-7a-3-a-6-7-7-a-octa-hydro-4-4-bi-1-3-benzodioxol-yl-obtained-from-a-pd-catalyzed-homocoupling-reaction
#4
Mario A Macías, Enrique Pandolfi, Valeria Schapiro, Gustavo P Silveira, Guilherme D Vilela, Leopoldo Suescun
The absolute configuration, i.e. (3aR,3'aR,7aS,7'aS), of the title compound, C18H26O4, synthesized via a palladium-catalyzed homocoupling reaction, was determined on the basis of the synthetic pathway and was confirmed by X-ray diffraction. The homocoupled mol-ecule is formed by two chemically identical moieties built up from two five- and six-membered fused rings. The supra-molecular assembly is controlled mainly by C-H⋯O inter-actions that lead to the formation of hydrogen-bonded chains of mol-ecules along the [001] direction, while weak dipolar inter-actions and van der Waals forces hold the chains together in the crystal structure...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083141/hydrogen-bonds-and-van-der-waals-forces-as-tools-for-the-construction-of-a-herringbone-pattern-in-the-crystal-structure-of-hexane-1-6-diaminium-hexane-1-6-diyl-bis-hydrogen-phospho-nate
#5
Guido J Reiss, Martin van Megen, Walter Frank
The asymmetric unit of the title salt, [H3N(CH2)6NH3][(HO)O2P(CH2)6PO2(OH)], consists of one half of a hexane-1,6-diaminium dication and one half of a hexane-1,6-diyl bis-(hydrogen phospho-nate) dianion. Both are located around different centres of inversion (Wyckoff sites: 2a and 2d) of the space group P21/c. The shape of the hexane-1,6-diaminium cation is best described as a double hook. Both aminium groups as well as the two attached CH2 groups are turned out from the plane of the central four C atoms. In contrast, all six C atoms of the dianion are almost in a plane...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083140/crystal-structure-of-bis-cis-1-4-8-11-tetra-aza-cyclo-tetra-deca-ne-%C3%AE%C2%BA-4-n-bis-thio-cyanato-%C3%AE%C2%BAn-chrom-ium-iii-dichromate-monohydrate-from-synchrotron-x-ray-diffraction-data
#6
Dohyun Moon, Masahiro Takase, Takashiro Akitsu, Jong-Ha Choi
The structure of the complex salt, cis-[Cr(NCS)2(cyclam)]2[Cr2O7]·H2O (cyclam = 1,4,8,11-tetra-aza-cyclo-tetra-decane, C10H24N4), has been determined from synchrotron data. The asymmetric unit comprises of one [Cr(NCS)2(cyclam)](+) cation, one half of a Cr2O7(2-) anion (completed by inversion symmetry) and one half of a water mol-ecule (completed by twofold rotation symmetry). The Cr(III) ion is coordinated by the four cyclam N atoms and by two N atoms of cis-arranged thio-cyanate anions, displaying a distorted octa-hedral coordination sphere...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083139/crystal-structure-of-%C3%AE-carbonyl-1-2%C3%AE%C2%BA-2-c-c-carbonyl-1%C3%AE%C2%BAc-1%C3%AE-5-cyclo-penta-dien-yl-iodido-2%C3%AE%C2%BAi-%C3%AE-2-pyridin-2-yl-ethene-1-1-diyl-1%C3%AE%C2%BAc-1-2%C3%AE%C2%BA-2-n-c-1-ironpalladium-fe-pd-benzene-monosolvate
#7
Victor V Verpekin, Arkadii Z Kreindlin, Oleg V Semeikin, Alexander F Smol'yakov, Fedor M Dolgushin, Oleg S Chudin, Nikolai A Ustynyuk
The reaction of Cp(CO)2FeI with 2-ethynyl-pyridine under Sonogashira conditions [5% PdCl2(PPh3)2, 10% CuI, THF-NEt3 (2:1)] afforded the title binuclear μ-pyridyl-vinyl-idene FePd complex (FePd1) as a benzene solvate, [FePd(C5H5)(C7H5N)I(CO)2]·C6H6, in a very low yield rather than the expected iron o-pyridyl-ethynyl complex Cp(CO)2Fe-C≡C-(2-C5H4N). The Fe and Pd atoms in FePd1 are bridged by carbonyl and pyridyl-vinyl-idene ligands, the pyridyl N atom being bonded to the palladium atom. The use of equimolar amounts of PdCl2 increases the yield of FePd1 to 12%...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083138/crystal-structures-of-bis-9s-13s-14s-3-meth-oxy-17-methyl-morphinanium-tetra-chlorido-cobaltate-and-tetra-chlorido-cuprate
#8
Eric Gauchat, Alexander Y Nazarenko
(9S,13S,14S)-3-Meth-oxy-17-methyl-morphinan (dextromethorphan) forms two isostructural salts with (a) tetra-chlorido-cobaltate, namely bis-[(9S,13S,14S)-3-meth-oxy-17-methyl-morphinanium] tetra-chlorido-cobaltate, (C18H26NO)2[CoCl4], and (b) tetra-chlorido-cuprate, namely bis-[(9S,13S,14S)-3-meth-oxy-17-methyl-morphinanium] tetra-chlorido-cuprate, (C18H26NO)2[CuCl4]. The distorted tetra-hedral anions are located on twofold rotational axes. The dextromethorphan cation can be described as being composed of two ring systems, a tetra-hydro-naphthalene system A+B and a deca-hydro-isoquinolinium subunit C+D, that are nearly perpendicular to one another: the angle between mean planes of the A+B and C+D moieties is 78...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083137/crystal-structure-of-1-2-4-chloro-phen-yl-4-5-diphenyl-1h-imidazol-1-yl-propan-2-ol
#9
Shaaban K Mohamed, Adel A Marzouk, Mustafa R Albayati, Antar A Abdelhamid, Jim Simpson
The title compound, C24H21ClN2O, crystallizes with two unique mol-ecules in the asymmetric unit. In each mol-ecule, the central imidazole ring is substituted at the 2-, 4- and 5-positions by benzene rings. The 2-substituted ring carries a Cl atom at the 4-position. One of the imidazole N atoms in each mol-ecule has a propan-2-ol substituent. In the crystal, a series of O-H⋯N, C-H⋯O and C-H⋯Cl hydrogen bonds, augmented by several C-H⋯π(ring) inter-actions, generate a three-dimensional network of mol-ecules stacked along the a-axis direction...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083136/crystal-structure-of-4-4b-8a-di-hydro-9h-pyrido-3-4-b-indol-1-yl-7-methyl-2h-chromen-2-one
#10
S Samundeeswari, Manohar V Kulkarni, G N Anil Kumar
The title compound, C21H14N2O2, was prepared by Pictet-Spengler cyclization of tryptamine and 4-formyl coumarin. In the mol-ecule, the dihedral angle between the mean planes of the coumarin and β-carboline ring systems is 63.8 (2)°. In the crystal, mol-ecules are linked via N-H⋯N hydrogen bonds, forming chains along the b-axis direction. Within the chains, there are a number of offset π-π inter-actions present [shortest inter-centroid distance = 3.457 (2) Å].
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083135/crystal-structure-of-catena-poly-bis-n-acethyl-thio-morpholine-%C3%AE%C2%BAs-copper-i-%C3%AE-iodido
#11
Hojae Chiang, Tae Ho Kim, Hyunjin Park, Jineun Kim
The reaction of copper(I) iodide with N-acetyl-thio-morpholine (L, C6H11NOS) in aceto-nitrile results in a coordination polymer with composition [CuI(L)2] n . The Cu(I) atom is coordinated by two S atoms and two I atoms, adopting a distorted tetra-hedral environment. The μ2-bridging mode of the I atoms gives rise to chains extending parallel to [010]. C-H⋯O hydrogen-bonding inter-actions between the chains lead to a three-dimensional network.
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083134/crystal-structure-of-meso-di-%C3%AE-chlorido-bis-bis-2-2-bi-pyridine-cadmium-bis-1-1-3-3-tetra-cyano-2-ethoxy-propenide-0-81-hydrate
#12
Fatima Setifi, Bernd Morgenstern, Kaspar Hegetschweiler, Zouaoui Setifi, Rachid Touzani, Christopher Glidewell
The hydrated title salt, [Cd2Cl2(C10H8N2)4](C9H5N4O)2·0.81H2O, was obtained from the hydro-thermal reaction between 2,2'-bi-pyridine, cadmium(II) chloride and potassium 1,1,3,3-tetra-cyano-2-eth-oxy-propenide. The binuclear cation lies across a centre of inversion in the space group P21/c, with the other components in general positions. The cation has approximate, but non-crystallographic 2/m symmetry and each of the Cd(II) atoms is a stereogenic centre, one having the Δ configuration and the other the Λ configuration...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083133/crystal-structure-of-2-oxo-2h-chromen-3-yl-4-chloro-benzoate-and-hirshfeld-surface-analysis
#13
Eric Ziki, Siaka Sosso, Frédérica Mansilla-Koblavi, Abdoulaye Djandé, Rita Kakou-Yao
In the title compound, C16H9ClO4 the dihedral angle between the coumarin ring system [maximum deviation = 0.023 (1) Å] and the benzene ring is 73.95 (8)°. In the crystal, π-π inter-actions link the dimers into a three-dimensional framework. A quantum chemical calculation is in generally good agreement with the observed structure, although the calculated dihedral angle between the ring systems (85.7%) is somewhat larger than the observed value [73.95 (8)°]. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083132/crystal-structure-of-chlorido-1-4-nitro-phen-yl-thio-urea-%C3%AE%C2%BAs-bis-tri-phenyl-phosphane-%C3%AE%C2%BAp-copper-i
#14
Arunpatcha Nimthong-Roldán, Nichakan Promsuwhan, Walailak Puetpaiboon, Yupa Wattanakanjana
The mononuclear mixed-ligand title complex, [CuCl(C7H7N3O2S)(C18H15P)2], displays a distorted tetra-hedral coordination sphere around the Cu(I) atom, with two P atoms from two tri-phenyl-phosphane mol-ecules, one terminal S atom from a 1-(4-nitro-phen-yl)thio-urea mol-ecule and a chloride ion as ligands. An intra-molecular N-H⋯Cl hydrogen bond stabilizes the mol-ecular conformation [graph-set motif R2(2)(6)]. In the crystal, further N-H⋯Cl hydrogen bonds connect individual mol-ecules into zigzag chains parallel to [001]...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083131/crystal-structure-of-e-9-4-di-ethyl-amino-phen-yl-imino-meth-yl-2-3-6-7-tetra-hydro-1h-5h-pyrido-3-2-1-ij-quinolin-8-ol
#15
Md Serajul Haque Faizi, Musheer Ahmad, Anatoly A Kapshuk, Irina A Golenya
The title compound, C23H29N3O, was synthesized from the condensation reaction of 8-hy-droxy-julolidine-9-carbaldehyde and N,N-diethyl-p-phenyl-enedi-amine. The hy-droxy group forms a intra-molecular hydrogen bond to the imine N atom and generates an S(6) ring motif. The conformation about the C=N bond is E, and the aromatic ring of the julolidine moiety is inclined to the benzene ring by 3.74 (14)°. One of the fused non-aromatic rings of the julolidine moiety adopts an envelope conformation and the other has a screw-boat conformation...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083130/synthesis-and-crystal-structure-of-n-4-chloro-phen-yl-5-7-dimethyl-1-2-4-triazolo-1-5-a-pyrimidin-2-amine
#16
Hlib Repich, Svitlana Orysyk, Pavlo Savytskyi, Vasyl Pekhnyo
The title compound, C13H12ClN5, was synthesized by the cyclization of 1-(4,6-di-methyl-pyrimidin-2-yl)-4-phenyl-thio-semicarbazide in the presence of Ni(NO3)2. The mol-ecular structure of the compound is essentially planar. In the crystal, mol-ecules form dimers via pairs of N-H⋯N hydrogen bonds between the H atom of the exocyclic amino group and the N atom at the 4-position of the triazole ring. The resulting dimers are packed into layers which are connected by π-stacking inter-actions between the aromatic systems of the pyrimidine and benzene nuclei, and between the triazole cores...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083129/crystal-structure-of-perchlorato-%C3%AE%C2%BAo-1-4-7-10-tetra-aza-cyclo-dodecane-%C3%AE%C2%BA-4-n-copper-ii-perchlorate
#17
Jessica L Gray, Deidra L Gerlach, Elizabeth T Papish
The crystal structure of the title salt, [Cu(ClO4)(C8H20N4)]ClO4, is reported. The Cu(II) ion exhibits a square-pyramidal geometry and is coordinated by the four N atoms of the neutral 1,4,7,10-tetra-aza-cyclo-dodecane (cyclen) ligand and an O atom from one perchlorate anion, with the second perchlorate ion hydrogen-bonded to one of the amine N atoms of the cyclen ligand. Additional N-H⋯O hydrogen bonds between the amine H atoms and the coordinating and non-coordinating perchlorate groups create a three-dimensional network structure...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083128/crystal-structure-of-bis-n-e-4-hy-droxy-benzyl-idene-pyridine-4-carbohydrazide-%C3%AE%C2%BAn-1-di-iodidocadmium-methanol-disolvate
#18
Farhad Akbari Afkhami, Harald Krautscheid, Zeliha Atioğlu, Mehmet Akkurt
In the title compound, [Cd(C13H11IN3O2)2]·2CH3OH, which crystallizes with Z = 4 in the space group Pbcn, the Cd(II) atom is located on a twofold rotation axis and coordinated by two I(-) anions and two N atoms from the pyridine rings of the two N'-[(E)-4-hy-droxy-benzyl-idene]pyridine-4-carbohydrazide ligands. The geometry around the Cd(II) atom is distorted tetra-hedral, with bond angles in the range 94.92 (11)-124.29 (2)°. The iodide anions undergo inter-molecular hydrogen-bonding contacts with the C-H groups of the organic ligands of an adjacent complex mol-ecule, generating a chain structure along the b axis...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083127/crystal-structure-of-bis-%C3%AE-n-hy-droxy-picolin-amid-ato-bis-bis-n-hy-droxy-picolinamide-sodium
#19
Inna S Safyanova, Kateryna A Ohui, Irina V Omelchenko
The title compound, [Na2(C6H5N2O2)2(C6H6N2O2)4], is a centrosymmetric coordination dimer based on the sodium(I) salt of N-hy-droxy-picolinamide. The mol-ecule has an {Na2O6(μ-O)2} core with two bridging carbonyl O atoms and two hydroxamate O atoms of two mono-deprotonated residues of N-hy-droxy-picolinamide, while two neutral N-hy-droxy-picolinamide mol-ecules are coordinated in a monodentate manner to each sodium ion via the carbonyl O atoms [the Na-O distances range from 2.3044 (2) to 2.3716 (2) Å]...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28083126/crystal-structures-of-e-4-1-2-carbamo-thio-yl-hydrazinyl-idene-eth-yl-phenyl-acetate-and-e-4-1-2-carbamo-thio-ylhydrazinyl-idene-eth-yl-phenyl-benzoate
#20
Vijayan Viswanathan, Mani Karthik Ananth, S Narasimhan, Devadasan Velmurugan
In the title compounds, C11H13N3O2S, (I), and C16H15N3O2S, (II), the thio-semicarbazone group adopts an extended conformation. The acetate ester (I) crystallizes with two independent mol-ecules in the asymmetric unit. In the benzoate ester (II), the planes of the two aryl rings are inclined to one another by 46.70 (7)°. In both compounds, there is a short intra-molecular N-H⋯N contact present, forming an S(5) ring motif. In the crystals of both compounds, mol-ecules are linked via pairs of N-H⋯S hydrogen bonds, forming dimers with R2(2)(8) ring motifs...
January 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
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