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Acta Crystallographica. Section E, Crystallographic Communications

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https://www.readbyqxmd.com/read/28529801/crystal-structure-of-n-hy-droxy-quinoline-2-carboxamide-monohydrate
#1
Inna S Safyanova, Kateryna A Ohui, Iryna V Omelchenko, Svitlana V Shyshkina
The title compound, C10H8N2O2·H2O, consists of an N-hy-droxy-quinoline-2-carboxamide mol-ecule in the keto tautomeric form and a water mol-ecule connected through an O-H⋯O hydrogen bond. The N-hy-droxy-quinoline-2-carboxamide mol-ecule has a nearly planar structure [maximum deviation = 0.062 (1) Å] and only the hy-droxy H atom deviates significantly from the mol-ecule plane. In the crystal, π-π stacking between the aromatic rings [inter-centroid distance = 3.887 (1) Å] and inter-molecular O-H⋯O hydrogen bonds organize the crystal components into columns extending along the b-axis direction...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529800/crystal-structure-and-dft-study-of-8-hy-droxy-1-2-3-5-6-7-hexa-hydro-pyrido-3-2-1-ij-quinoline-9-carbaldehyde
#2
Md Serajul Haque Faizi, Necmi Dege, Maria L Malysheva
In the title compound, C13H15NO2, the fused non-aromatic rings of the julolidine moiety adopt envelope conformations. The hy-droxy group forms an intra-molecular hydrogen bond to the aldehyde O atom, generating an S(6) ring motif. Weak inter-molecular C-H⋯O hydrogen bonds help to stabilize the crystal structure. Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state.
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529799/new-m-m-3-arsenates-the-framework-structures-of-agm-3-haso4-2-m-3-al-ga-and-m-gaas2o7-m-na-ag
#3
Karolina Schwendtner, Uwe Kolitsch
The crystal structures of hydro-thermally synthesized silver(I) aluminium bis-[hydrogen arsenate(V)], AgAl(HAsO4)2, silver(I) gallium bis-[hydrogen arsenate(V)], AgGa(HAsO4)2, silver gallium diarsenate(V), AgGaAs2O7, and sodium gallium diarsenate(V), NaGaAs2O7, were determined from single-crystal X-ray diffraction data collected at room temperature. The first two compounds are representatives of the MCV-3 structure type known for KSc(HAsO4)2, which is characterized by a three-dimensional anionic framework of corner-sharing alternating M(3+)O6 octa-hedra (M = Al, Ga) and singly protonated AsO4 tetra-hedra...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529798/crystal-structure-of-a-new-spiro-polytetra-hydro-furan-compound-with-translational-pseudosymmetry-rac-2s-2-s-5-r-2-methyl-5-1r-2r-5s-5-r-1-4-4-5-tetra-methyl-dihydro-3-h-3-8-dioxa-spiro-bi-cyclo-3-2-1-octane-2-2-furan-5-yl-hexa-hydro-2-2-bi-furan-5-2h-one
#4
Vincenzo Piccialli, Angela Tuzi, Roberto Centore
The title compound, C22H34O6, is a product of oxidation of squalene with the catalytic system RuO4(cat.)/NaIO4. The asymmetric unit contains two crystallographically independent mol-ecules of very similar geometry approximately related by the non-crystallographic translation vector c/2. As a consequence, the average diffracted intensity in the hkl layers with odd l is systematically lower than in the layers with even l. In one mol-ecule, the lactone ring and part of the adjacent tetra-hydro-furan ring are disordered over two orientations with refined occupancy ratio of 0...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529797/crystal-structure-of-aqua-trans-bis-dimethyl-sulfoxide-%C3%AE%C2%BAo-pyridine-2-6-di-carboxyl-ato-%C3%AE%C2%BA-3-o-2-n-o-6-nickel-ii
#5
Chen Liu, Ashley C Felts, Daisuke Takahashi, Wesley S Kinden, Khalil A Abboud
In the title complex, [Ni(C7H3NO4)(C2H6OS)2(H2O)], the Ni(II) cation is situated on a twofold rotation axis and exhibits a distorted octa-hedral NO5 coordination environment defined by a tridentate pyridine-2,6-di-carb-oxy-lic acid dianion (dpa(2-)), two dimethyl sulfoxide (DMSO) mol-ecules, and a water mol-ecule. In the crystal, the complex mol-ecules are linked by O-H⋯O and C-H⋯O hydrogen bonds into a three-dimensional network whereby DMSO mol-ecules from neighboring complexes overlap to form layers parallel to (001), alternating with layers of Ni(II)-dpa(2-) moieties...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529796/crystal-structure-of-di-bromo-meth-oxy-seselin-dbms-a-photobiologically-active-pyran-ocoumarin
#6
A K Bauri, Sabine Foro, A F M M Rahman
The title compound, C15H14Br2O4 [systematic name: rac-(9S,10R)-3,9-dibromo-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2(8H)-one], is a pyran-ocoumarin derivative formed by the bromination of seselin, which is a naturally occurring angular pyran-ocoumarin isolated from the Indian herb Trachyspermum stictocarpum. In the mol-ecule, the benzo-pyran ring system is essentially planar, with a maximum deviation of 0.044 (2) Å for the O atom. The di-hydro-pyran ring is in a half-chair conformation and the four essentially planar atoms of this ring form a dihedral angle of 4...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529795/crystal-structure-of-isopropyl-2-hy-droxy-2-phenyl-acetate-a-pharmacopoeia-reference-standard
#7
Ivan Isaiev, Svitlana Shishkina, Igor Ukrainets, Elena Bevz
The title compound, C11H14O3, is used as a pharmacopoeia reference standard for determining impurities in the drug Pregabalin, used for the treatment of epilepsy and diabetic neuropathic pain. The mol-ecule is far from being planar, with the dihedral angle between the planes of the aromatic ring and the carboxyl fragment (O-C=O) being 76.1 (6)°. The isopropyl substituent is located in a synperiplanar position relative to the C=O bond and is turned so that the C-O-C-H torsion angle is -43.7°. In the crystal, bifurcated O-H⋯(O,O) hydrogen bonds, enclosing R1(2)(5) ring motifs, lead to the formation of chains propagating along the c-axis direction...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529794/crystal-structures-of-two-alkaline-earth-m-ba-and-sr-dimanganese-ii-iron-iii-tris-orthophosphates
#8
Ghaleb Alhakmi, Abderrazzak Assani, Mohamed Saadi, Lahcen El Ammari
Two new orthophosphates, BaMn2Fe(PO4)3 [barium dimanganese(II) iron(III) tris-(orthophosphate)] and SrMn2Fe(PO4)3 [strontium dimanganese(II) iron(III) tris-(orthophosphate)], were synthesized by solid-state reactions. They are isotypic and crystallize in the ortho-rhom-bic system with space group type Pbcn. Their crystal structures comprise infinite zigzag chains of edge-sharing FeO6 octa-hedra (point group symmetry .2.) and Mn2O10 double octa-hedra running parallel to [001], linked by two types of PO4 tetra-hedra...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529793/crystal-structure-and-hirshfeld-surface-analysis-of-3-oxours-12-ene-27a-28-dioic-acid-quafrinoic-acid
#9
Jean Jules Bankeu Kezetas, Stéphanie Dietagoum Madjouka, Rajesh Kumar, Muhammad Shaiq Ali, Bruno Lenta Njakou, Sammer Yousuf
The title compound, C30H44O5, is a penta-cyclic triterpene isolated from the Cameroonian medicinal plant Nauclea Pobeguinii and known as quafrinoic acid. The mol-ecule is composed of five fused six-membered rings, four of which adopt a chair conformation and one a half-chair conformation. Intra-molecular C-H⋯O hydrogen-bond inter-actions exist, which generate S6 and S8 rings. In the crystal, mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, linking R2(2)(8) rings into chains running parallel to the a axis; these chains are further connected into layers parallel to the ab plane by C-H⋯O hydrogen bonds...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529792/the-crystal-structure-of-c2h9n2-2-zn3-hpo3-4-a-three-dimensional-zincophosphite-framework-containing-16-membered-rings-templated-by-the-unsymmetrical-dimethyl-hydrazinium-cation
#10
Judita Katinaitė, William T A Harrison
The solution-mediated synthesis and crystal structure of 1,1-di-methyl-hydrazinium tetra-phoshonoatotrizincate, (C2H9N2)2[Zn3(HPO3)4], are described. The anionic [Zn3(HPO3)4](2-) framework is built up from alternating ZnO4 tetra-hedra and HPO3 pseudo-pyramids to generate a three-dimensional 4,3-net encapsulating the C2H9N2(+) cations. The organic cations, which are protonated at their central N atoms, occupy pores delineated by large 16-membered polyhedral rings and inter-act with the framework by way of N-H⋯O hydrogen bonds and possible C-H⋯O inter-actions...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529791/crystal-structure-of-1-4-8-11-tetra-azonia-cyclo-tetra-decane-bis-dichromate-monohydrate-from-synchrotron-data
#11
Dohyun Moon, Jong-Ha Choi
The asymmetric unit of the hydrated title salt, (C10H28N4)[Cr2O7]2·H2O [C10H28N4 = H4(cyclam) = 1,4,8,11-tetra-azonia-cyclo-tetra-deca-ne], contains two half-cations (both completed by crystallographic inversion symmetry), two dichromate anions and one water mol-ecule. The two [CrO7](2-) anions exhibit a nearly staggered conformation, with bridging angles of 133.37 (11) and 136.28 (12)°. The distortions of the dichromate anions are due to their participation in hydrogen-bonding inter-actions with the water mol-ecule and the cations...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529790/crystal-structure-of-2-cyano-3-3-bis-ethyl-sulfan-yl-n-o-tolyl-acryl-amide
#12
Rasha A Azzam, Galal H Elgemeie, Rokia Ramadan, Peter G Jones
In the mol-ecule of the title compound, C15H18N2OS2, the central S2C=C(CN)C moiety is planar (r.m.s. deviation = 0.029 Å). The C=O and C-CN groups are trans to each other across their common C-C bond. In the crystal, one classical and two 'weak' hydrogen bonds combine with borderline N⋯N and S⋯S contacts to form layers parallel to (10-2). One ethyl group is disordered over two positions with relative occupancy 0.721/0.279 (7).
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529789/3-hy-droxy-2-phenyl-2-3-3a-7a-tetra-hydro-1h-5h-pyrano-3-2-b-pyrrol-5-one-crystal-structure-and-hirshfeld-surface-analysis
#13
Julio Zukerman-Schpector, Angélica V Moro, Marcelo R Dos Santos, Carlos Roque D Correia, Mukesh M Jotani, Edward R T Tiekink
The title isoaltholactone derivative, C13H13NO3, has an NH group in place of the ether-O atom in the five-membered ring of the natural product. The five-membered ring is twisted about the N-C bond linking it to the six-membered ring, which has a half-chair conformation with the O atom connected to the ether-O atom lying above the plane defined by the remaining atoms. The dihedral angle between the mean planes of the rings comprising the fused-ring system is 75.10 (8)°. In the crystal, hy-droxy-O-H⋯N(amine) hydrogen bonding sustains linear supra-molecular chains along the a axis...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529788/the-1-1-co-crystal-of-2-bromo-naphthalene-1-4-dione-and-1-8-di-hydroxy-anthracene-9-10-dione-crystal-structure-and-hirshfeld-surface-analysis
#14
Marlon D L Tonin, Simon J Garden, Mukesh M Jotani, Solange M S V Wardell, James L Wardell, Edward R T Tiekink
The asymmetric unit of the title co-crystal, C10H5BrO2·C14H8O4 [systematic name: 2-bromo-1,4-di-hydro-naphthalene-1,4-dione-1,8-dihy-droxy-9,10-di-hydro-anthracene-9,10-dione (1/1)], features one mol-ecule of each coformer. The 2-bromo-naphtho-quinone mol-ecule is almost planar [r.m.s deviation of the 13 non-H atoms = 0.060 Å, with the maximum deviations of 0.093 (1) and 0.099 (1) Å being for the Br atom and a carbonyl-O atom, respectively]. The 1,8-di-hydroxy-anthra-quinone mol-ecule is planar (r...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529787/crystal-structure-of-2-chloro-1-3-bis-2-6-diiso-propyl-phen-yl-1-3-2-di-aza-phospho-lidine-2-oxide
#15
Alex J Veinot, Arthur D Hendsbee, Jason D Masuda
The title compound, C26H38ClN2OP, was synthesized by reacting phosphoryl chloride with N,N'-bis-(2,6-diiso-propyl-phen-yl)ethane-1,2-di-amine in the presence of N-methyl-morpholine which acted as an auxilliary base to quench the HCl released as a by-product. The resultant N-heterocyclic phosphine five-membered ring adopts a half-chair conformation and features a tetra-coordinate P atom ligated by the chelating di-amine [P-N = 1.6348 (14) and 1.6192 (14) Å], one double-bonded O atom [P1-O1 = 1.4652 (12) Å] and one Cl atom [P1-Cl1 = 2...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529786/the-crystal-structures-of-three-pyrazine-2-5-dicarb-oxamides-three-dimensional-supra-molecular-structures
#16
Dilovan S Cati, Helen Stoeckli-Evans
The complete mol-ecules of the title compounds, N(2),N(5)-bis-(pyridin-2-ylmeth-yl)pyrazine-2,5-dicarboxamide, C18H16N6O2 (I), 3,6-dimethyl-N(2),N(5)-bis-(pyridin-2-yl-meth-yl)pyrazine-2,5-dicarboxamide, C20H20N6O2 (II), and N(2),N(5)-bis-(pyridin-4-ylmeth-yl)pyrazine-2,5-dicarboxamide, C18H16N6O2 (III), are generated by inversion symmetry, with the pyrazine rings being located about centres of inversion. Each mol-ecule has an extended conformation with the pyridine rings inclined to the pyrazine ring by 89...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529785/crystal-structure-of-10-ethyl-7-9-ethyl-9h-carbazol-3-yl-10h-pheno-thia-zine-3-carbaldehyde
#17
Vairavan Mahalakshmi, Siddan Gouthaman, Madurai Sugunalakshmi, Srinivasan Bargavi, Srinivasakannan Lakshmi
The title compound, C29H24N2OS, contains a pheno-thia-zine moiety linked to a planar carbazole unit (r.m.s. deviation = 0.029 Å) by a C-C single bond. The pheno-thia-zine moiety possesses a typical non-planar butterfly structure with a fold angle of 27.36 (9)° between the two benzene rings. The dihedral angle between the mean planes of the carbazole and pheno-thia-zine units is 27.28 (5)°. In the crystal, mol-ecules stack in pairs along the c-axis direction, linked by offset π-π inter-actions [inter-centroid distance = 3...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529784/%C3%AE-3-chlorido-%C3%AE-2-chlorido-%C3%AE-3-pyrrolidine-1-carbo-dithio-ato-%C3%AE%C2%BA-4-s-s-s-s-tris-tri-ethyl-phosphane-%C3%AE%C2%BAp-copper-i-crystal-structure-and-hirshfeld-surface-analysis
#18
Yi Jiun Tan, Chien Ing Yeo, Nathan R Halcovitch, Mukesh M Jotani, Edward R T Tiekink
The title trinuclear compound, [Cu3(C5H8NS2)Cl2(C6H15P)3], has the di-thio-carbamate ligand symmetrically chelating one Cu(I) atom and each of the S atoms bridging to another Cu(I) atom. Both chloride ligands are bridging, one being μ3- and the other μ2-bridging. Each Et3P ligand occupies a terminal position. Two of the Cu(I) atoms exist within Cl2PS donor sets and the third is based on a ClPS2 donor set, with each coordination geometry based on a distorted tetra-hedron. The constituents defining the core of the mol-ecule, i...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529783/crystal-structure-of-s-sec-butyl-ammonium-l-tartrate-monohydrate
#19
Ernlie A Publicover, Jennifer Kolwich, Darcie L Stack, Alyssa J Doué, Kai E O Ylijoki
The title hydrated mol-ecular salt, C4H12N(+)·C4H5O6(-)·H2O, was prepared by deprotonation of enanti-opure l-tartaric acid with racemic sec-butyl-amine in water. Only one enanti-omer was observed crystallographically, resulting from the combination of (S)-sec-butyl-amine with l-tartaric acid. The sec-butyl-ammonium moiety is disordered over two conformations related by rotation around the CH-CH2 bond; the refined occupancy ratio is 0.68 (1):0.32 (1). In the crystal, mol-ecules are linked through a network of O-H⋯O and N-H⋯O hydrogen-bonding inter-actions, between the ammonium H atoms, the tartrate hy-droxy H atoms, and the inter-stitial water, forming a three-dimensional supra-molecular structure...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28529782/crystal-structure-of-the-mixed-metal-tris-ulfide-bacu1-3ta2-3s3
#20
Kejun Bu, Jianqiao He, Dong Wang, Chong Zheng, Fuqiang Huang
The mixed-metal title compound, BaCu1/3Ta2/3S3 [barium copper(II) tantalum(V) tris-ulfide], was prepared through solid-state reactions. The crystal structure adopts the BaTaS3 structure type and consists of face-sharing [MS6] (M = Ta,Cu) octa-hedra (point-group symmetry -3m.) that are condensed into infinite chains along [001]. Adjacent chains are linked through the barium cations (site symmetry -6m2), which exhibit a coordination number of twelve. The M site is occupied by 2/3 of Ta(V) and 1/3 of Cu(II), whereby the average M-S distances are slightly longer than those of ordered BaTaS3...
May 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
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