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Acta Crystallographica. Section E, Crystallographic Communications

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https://www.readbyqxmd.com/read/28932484/crystal-structure-of-1-2-4-nitro-phen-yl-4-5-diphenyl-1h-imidazol-1-yl-propan-2-ol
#1
Jim Simpson, Shaaban K Mohamed, Adel A Marzouk, Antar A Abdelhamid, Mustafa R Albayati
The title compound, C24H21N3O3, crystallizes with two unique but closely r.m.s. overlay fit = 0.215 Å) comparable mol-ecules (1 and 2) in the asymmetric unit of the triclinic unit cell. In molecule 1, the dihedral angles between the central imidazlole ring and the benzene-ring substituents are 42.51 (9), 45.41 (9) and 56.92 (8)°, respectively. Comparable data for molecule 2 are 39.36 (10), 34.45 (11) and 60.34 (8)°, respectively. The rings at the 2-positions carry p-nitro substituents that subtend dihedral angles of 12...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932483/crystal-structure-and-dft-study-of-bis-s-2-2-hy-droxy-benzyl-amino-4-methyl-penta-noato-%C3%AE%C2%BA-2-n-o-1-10-phenanthroline-%C3%AE%C2%BA-2-n-n-nickel-ii
#2
Md Serajul Haque Faizi, Necmi Dege, Sergey Malinkin
In the title compound, [Ni(C13H18NO3)2(C12H8N2)], the Ni(II) cation shows a distorted octa-hedral coordination environment. It is formed by two N atoms from the phenanthroline ligand, as well as two N and two O atoms belonging to two 2-[(2-hy-droxy-benz-yl)amino]-4-methyl-penta-noate ligands. Complex mol-ecules are connected into layers propagating along the ab plane via hydrogen bonds formed by O atoms of carboxyl-ate and phenoxide groups, which are further connected into a three-dimensional motif.
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932482/crystal-structure-of-4-amino-3-thio-phen-3-ylmeth-yl-1h-1-2-4-triazole-5-4h-thione
#3
Trung Vu Quoc, Linh Nguyen Ngoc, Vy Do Truc, Linh Duong Khanh, Hung Ha Manh, Chien Thang Pham, Luc Van Meervelt
In the title compound, C7H8N4S2, the thio-phene ring shows rotational disorder over two orientations in a 0.6957 (15):0.3043 (15) ratio. The plane of the 1,2,4-triazole ring makes a dihedral angle of 75.02 (17)° with the major-disorder component of the thiophene ring. In the crystal, two types of inversion dimers, described by the graph-set motifs R2(2)(8) and R2(2)(10), are formed by N-H⋯S inter-actions. Chains of mol-ecules running in the [101] direction are linked by weaker N-H⋯N inter-actions...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932481/the-7-aza-norbornane-nucleus-of-epibatidine-7-aza-bicyclo-2-2-1-heptan-7-ium-chloride
#4
Sergey N Britvin, Andrey M Rumyantsev
7-Aza-bicyclo-[2.2.1]heptane (7-aza-norbornane) is a bridged heterocyclic nucleus found in epibatidine, the alkaloid isolated from the skin of the tropical poison frog Epipedobates tricolor. Since epibatidine is known as one of the most potent acetyl-choline nicotinic receptor agonists, a plethora of literature has been devoted to this alkaloid. However, there are no structural data on the unsubstituted 7-aza-norbornane, the parent bicyclic ring of epibatidine and its derivatives. We herein present the structural characterization of the 7-aza-bicyclo-[2...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932480/crystal-structure-of-n-4-hy-droxy-benz-yl-acetone-thio-semicarbazone
#5
Saray Argibay-Otero, Ezequiel M Vázquez-López
The structure of the title compound, C11H15N3OS, shows the flexibility due to the methyl-ene group at the thio-amide N atom in the side chain, resulting in the mol-ecule being non-planar. The dihedral angle between the plane of the benzene ring and that defined by the atoms of the thio-semicarbazide arm is 79.847 (4)°. In the crystal, the donor-acceptor hydrogen-bond character of the -OH group dominates the inter-molecular associations, acting as a donor in an O-H⋯S hydrogen bond, as well as being a double acceptor in a centrosymmetric cyclic bridging N-H⋯O,O' inter-action [graph set R2(2)(4)]...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932479/crystal-structure-of-2-6-di-benzyl-pyrrolo-3-4-f-iso-indole-1-3-5-7-2h-6h-tetra-thione
#6
Hansu Im, Hyunjin Park, Tae Ho Kim, Chang Hwa Woo
The title compound, C24H16N2S4, consists of a central pyromellitic di-imide substituted with an S atom and terminal benzyl groups. The mol-ecule lies on a crystallographic inversion centre so that the asymmetric unit contains half of the mol-ecule. The mol-ecule was prepared by thio-nation of N,N'-di-benzyl-pyromellitic di-imide with Lawesson's reagent and has an S-shaped conformation similar to other compounds of this type. The phenyl groups are tilted by 72.69 (8)° with respect to the plane of the central arene ring...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932478/crystal-structure-of-dipotassium-n-carbodi-thio-ato-l-prolinate-trihydrate
#7
Phil Liebing
The mol-ecular and crystal structure of the l-proline-derived di-thio-carbamate-carboxyl-ate compound poly[tri-μ-aqua-(μ-2-carboxyl-atopyrrolidine-1-carbodi-thio-ato)dipotassium], [K2(C6H7NO2S2)(H2O)3] n or K2(SSC-NC4H7-COO)·3H2O, has been determined. The di-thio-carbamate moiety displays a unique coordination mode, comprising a 'side-on' π-coordinated K(+) cation besides a commonly σ-chelated K(+) cation. By bridging coordination of the CSS group, COO group and water mol-ecules, the K(+) cations are linked into a two-dimensional coordination polymer extending parallel to the ab plane...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932477/crystal-structure-of-n-2-cyclo-hexyl-sulfan-yl-eth-yl-quinolinic-acid-imide
#8
Hyunjin Park, Myong Yong Choi, Cheol Joo Moon, Tae Ho Kim
The title compound, C15H18N2O2S {systematic name: 6-[2-(cyclo-hexyl-sulfan-yl)eth-yl]-5H-pyrrolo-[3,4-b]pyridine-5,7(6H)-dione}, was obtained from the reaction of pyridine-2,3-di-carb-oxy-lic anhydride (synonym: quinolinic anhydride) with 2-(cyclo-hexyl-sulfan-yl)ethyl-amine. The dihedral angle between the mean plane of the cyclo-hexyl ring and the quinolinic acid imide ring is 25.43 (11)°. In the crystal, each mol-ecule forms two C-H⋯O hydrogen bonds and one weak C-O⋯π [O⋯ring centroid = 3.255 (2) Å] inter-action with neighbouring mol-ecules to generate a ladder structure along the b-axis direction...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932476/crystal-structures-of-hibiscus-acid-and-hibiscus-acid-dimethyl-ester-isolated-from-hibiscus-sabdariffa-malvaceae
#9
Ahmed M Zheoat, Alexander I Gray, John O Igoli, Alan R Kennedy, Valerie A Ferro
The biologically active title compounds have been isolated from Hibiscus sabdariffa plants, hibiscus acid as a dimethyl sulfoxide monosolvate [systematic name: (2S,3R)-3-hy-droxy-5-oxo-2,3,4,5-tetra-hydro-furan-2,3-di-carb-oxy-lic acid dimethyl sulfoxide monosolvate], C6H6O7·C2H6OS, (I), and hibiscus acid dimethyl ester [systematic name: dimethyl (2S,3R)-3-hy-droxy-5-oxo-2,3,4,5-tetra-hydro-furan-2,3-di-carboxyl-ate], C8H10O7, (II). Compound (I) forms a layered structure with alternating layers of lactone and solvent mol-ecules, that include a two-dimensional hydrogen-bonding construct...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932475/-%C3%AE-2-adipato-%C3%AE%C2%BA-4-o-o-o-o-bis-aqua-benzene-1-2-di-amine-%C3%AE%C2%BA-2-n-n-chlorido-cadmium-crystal-structure-and-hirshfeld-surface-analysis
#10
Wannur Sofiasalamah Khairiah A Rahman, J Ahmad, Siti Nadiah Abdul Halim, Mukesh M Jotani, Edward R T Tiekink
The full mol-ecule of the binuclear title compound, [Cd2Cl2(C6H8O4)(C6H8N2)2(H2O)2], is generated by the application of a centre of inversion located at the middle of the central CH2-CH2 bond of the adipate dianion; the latter chelates a Cd(II) atom at each end. Along with two carboxyl-ate-O atoms, the Cd(II) ion is coordinated by the two N atoms of the chelating benzene-1,2-di-amine ligand, a Cl(-) anion and an aqua ligand to define a distorted octa-hedral CdClN2O3 coordination geometry with the monodentate ligands being mutually cis...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932474/crystal-structures-of-two-bi-cyclo-5-1-0-octa-nes-potassium-trans-bi-cyclo-5-1-0-octane-4-carboxyl-ate-monohydrate-and-cis-bi-cyclo-5-1-0-octan-4-yl-4-bromo-benzene-sulfonate
#11
Peter W R Corfield, Richard A Kershaw
The crystal structures of the trans-fused compound potassium trans-bi-cyclo-[5.1.0]octane-4-carboxyl-ate monohydrate, K(+)·C9H13O2(-)·H2O, (I), and of cis-bi-cyclo-[5.1.0]octan-4-yl 4-bromo-benzene-sulfonate, C14H17BrO3S, (II), have been determined. Compound (I) represents the smallest trans-fused cyclo-propane structure known to date, and features the expected shortening of the bridging C-C bond relative to the other cyclo-propane bond lengths, in contrast to the cis-fused system, (II), where all of the cyclo-propane bond lengths are the same...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932473/bis-%C3%AE-n-n-di-allyl-dithio-carbamato-bis-n-n-di-allyl-dithio-carbamato-cadmium
#12
Damian C Onwudiwe, Madalina Hrubaru, Eric C Hosten, Charmaine Arderne
The title compound, [Cd2(C7H10NS2)4], is a neutral dinuclear cadmium(II) complex bearing four bis N,N-di-allyl-di-thio-carbamate ligands coordinating to two Cd(II) cations. In each of the monomeric subunits, there are four S atoms of two di-thio-carbamate ligands [Cd-S = 2.5558 (3), 2.8016 (3), 2.6050 (3) and 2.5709 (3) Å] that coordinate to one Cd(II) atom in a bidentate mode. The dimers are located over an inversion centre bridged by two additional bridging Cd-S bonds [2.6021 (3) Å], leading to a substantial distortion of the geometry of the monomeric subunit from the expected square-planar geometry...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932472/crystal-structure-and-hirshfeld-surface-analysis-of-aqua-bis-nicotinamide-%C3%AE%C2%BAn-1-bis-2-4-6-tri-methyl-benzoato-%C3%AE%C2%BAo-zinc
#13
Tuncer Hökelek, Gülçin Şefiye Aşkın, Safiye Özkaya, Hacali Necefoğlu
The asymmetric unit of the title complex, [Zn(C10H11O2)2(C6H6N2O)2(H2O)], contains one half of the complex mol-ecule, and the Zn(II) cation and the water O atom lie on a twofold rotation axis. The Zn(II) cation is coordinated by two carboxyl-ate O atoms of the two symmetry-related 2,4,6-tri-methyl-benzoate (TMB) anions and by the water O atom at distances of 2.0311 (16) and 2.076 (2) Å to form a slightly distorted trigonal-planar arrangement, while the distorted trigonal-bipyramidal coordination sphere is completed by the two pyridine N atoms of the two symmetry-related monodentate nicotinamide (NA) ligands at distances of 2...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932471/a-long-symmetric-n%C3%A2-h%C3%A2-n-hydrogen-bond-in-bis-4-amino-pyridinium-1-azide-1-redetermination-from-the-original-data
#14
Jan Fábry
The structure of the title mol-ecular salt, C10H13N4(+)·N3(-), has been redetermined from the data published by Qian & Huang [Acta Cryst. (2010), E66, o3086; refcode WACMIY (Groom et al., 2016)]. The improvement of the present redetermination consists in a correction of the site-occupancy parameter of the bridging H atom between the pyridine rings, as well as of its position. The present study has shown that the bridging H atom (site symmetry 2) is involved in a symmetric N⋯H⋯N hydrogen bond, which is one of the longest ever observed [N⋯N = 2...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932470/crystal-structures-of-pure-3-4-bromo-2-chloro-phen-yl-1-pyridin-4-yl-benzo-4-5-imidazo-1-2-d-1-2-4-triazin-4-3h-one-and-contaminated-with-3-4-bromo-phen-yl-1-pyridin-4-yl-benzo-4-5-imidazo-1-2-d-1-2-4-triazin-4-3h-one
#15
Kanan Wahedy, Bassam Abu Thaher, Dieter Schollmeyer, Ihab Almasri, Rami Morjan, Basem Qeshta, Hans-Peter Deigner
The side product of the cyclo-condensation reaction between ethyl benzimidazole-2-carboxyl-ate and the nitrile imine of the corresponding hydrazonyl chloride, C20H11BrClN5O, crystallized in two crystal forms. Form (1) is a co-crystal of the target compound (without any chlorine substituent) and a side product containing a Cl atom in position 2 of the bromo-phenyl group, C20H12BrN5O·0.143C20H11BrClN5O. (2) contains the pure side product. The slightly different conformation of the ring systems leads to a different packing of (1) and (2), but both crystal structures are dominated by π-π inter-actions...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932469/ethyl-2-amino-1-4-fluoro-phen-yl-5-oxo-4-5-di-hydro-1h-pyrrole-3-carboxyl-ate-crystal-structure-and-hirshfeld-surface-analysis
#16
U H Patel, Chintan Jotaniya, D A Shah, Bhavesh Socha
In the title mol-ecule, C12H13FN2O3, the central pyrrole ring makes a dihedral angle of 9.2 (3)° with the eth-oxy carbonyl moiety whereas the fluoro-phenyl ring is rotated by 67.6 (2)° from the pyrrole ring. Supra-molecular aggregation is due to off-centric π-π stacking inter-actions involving screw-related pairs of mol-ecules, which are further connected by N-H⋯O and C-H⋯O inter-actions, forming a sinusoidal pattern along the [001] direction on the bc plane. Three-dimensional Hirshfeld surface analysis and two-dimensional fingerprint plots confirm the contributions of these inter-actions...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932468/crystal-structure-of-rac-4-2-tert-butyl-aza-nium-yl-1-hy-droxy-eth-yl-2-hy-droxy-meth-yl-phenol-benzoate
#17
Wenju Liu, Qiliang Chen, Linda Yu
The title salt, C13H22NO3(+)·C7H5O2(-), comprises one salbutamol cation {sys-tematic name: 4-[2-(tert-butyl-aza-nium-yl)-1-hy-droxy-eth-yl]-2-(hy-droxy-meth-yl)phenol} and a benzoate anion. The cation shows disorder of the hy-droxy group [occupancy ratio 0.738 (3):0.262 (3)] at the stereogenic C atom. The non-planar benzoate anion [the dihedral angle between the benzene ring and the carboxyl group is 11.30 (8)°] is linked to the salbutamol cation by a medium-strength O-H⋯O hydrogen bond. Other inter-molecular O-H⋯O and N-H⋯O hydrogen bonds of weaker nature give rise to [001] chains...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932467/crystal-structure-and-dft-study-of-e-n-2-1h-indol-3-yl-eth-yl-1-anthracen-9-yl-methanimine
#18
Md Serajul Haque Faizi, Necmi Dege, Sergey Malinkin, Tetyana Yu Sliva
The title compound, C25H20N2, (I), was synthesized from the condensation reaction of anthracene-9-carbaldehyde and tryptamine in dry ethanol. The indole ring system (r.m.s. deviation = 0.016 Å) makes a dihedral angle of 63.56 (8)° with the anthracene ring (r.m.s. deviation = 0.023 Å). There is a short intra-molecular C-H⋯N inter-action present, and a C-H⋯π inter-action involving the two ring systems. In the crystal, the indole H atom forms an inter-molecular N-H⋯π inter-action, linking mol-ecules to form chains along the b-axis direction...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932466/crystal-structure-of-e-furan-2-carbaldehyde-o-benzoyloxime
#19
Yousef M Hijji, Rajeesha Rajan, Said Mansour, Hamdi Ben Yahia
In the title compound, C12H9NO3, the benzoate and furan rings are almost coplanar, making a dihedral angle of 11.68 (9)°. The twist angle between the -COO group and the benzene ring is only 2.79 (16)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming chains along [100]. The mol-ecules stack in a herringbone fashion and inversion-related chains are linked by offset π-π inter-actions [inter-centroid distance = 3.931 (1) Å], forming ribbons propagating along the a-axis direction...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28932465/crystal-structures-of-2-amino-4-4-7-7-tetra-methyl-4-5-6-7-tetra-hydro-1-3-benzo-thia-zol-3-ium-benzoate-and-2-amino-4-4-7-7-tetra-methyl-4-5-6-7-tetra-hydro-1-3-benzo-thia-zol-3-ium-picrate
#20
Belakavadi K Sagar, Marisiddaiah Girisha, Hemmige S Yathirajan, Ravindranath S Rathore, Christopher Glidewell
In both 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3- benzo-thia-zol-3-ium benzoate, C11H19N2S(+)·C7H5O2(-), (I), and 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium picrate (2,4,6-tri-nitro-phenolate), C11H19N2S(+)·C6H2N3O7(-), (II), the cations are conformationally chiral as the six-membered rings adopt half-chair conformations, which are disordered over two sets of atomic sites giving approximately enanti-omeric disorder. For both cations, the bond lengths indicate delocalization of the positive charge comparable to that in an amidinium cation...
September 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
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