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https://www.readbyqxmd.com/read/30322181/the-positional-isomeric-effect-on-the-structural-diversity-of-cd-ii-coordination-polymers-using-flexible-positional-isomeric-ligands-containing-pyridyl-triazole-and-carboxylate-fragments
#1
Jonathan Cisterna, Catherine Araneda, Pilar Narea, Alejandro Cárdenas, Jaime Llanos, Iván Brito
To systematically investigate the influence of the positional isomeric effect on the structures of polymer complexes, we prepared two new polymers containing the two positional isomers ethyl 5-methyl-1-(pyridin-3-yl)-1 H -1,2,3-triazole-3-carboxylate ( L1 ) and ethyl-5-methyl-1-(pyridin-3-yl)-1 H -1,2,3-triazole-4-carboxylate ( L2 ), as well as Cd(II) ions. The structures of the metal⁻organic frameworks were determined by a single crystal XRD analysis. The compound [Cd(L1)₂·4H₂O] ( 1 ), is a hydrogen bond-induced coordination polymer, whereas the compound [Cd(L2)₄·5H₂O]n ( 2 ) is a three-dimensional (3-D) coordination polymer...
October 14, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/30321548/physicochemical-qsar-analysis-of-passive-permeability-across-caco-2-monolayers
#2
Kiril Lanevskij, Remigijus Didziapetris
Caco-2 cell line is frequently used as a simplified in vitro model of intestinal absorption. In this study a database of 1366 Caco-2 permeability coefficients (Pe ) for 768 diverse drugs and drug-like compounds was compiled from public sources. The collected data represent permeation rates measured at varying experimental conditions (pH from 4.0 to 8.0, and stirring rates from 0 to >1000 rpm) that presumably account for passive diffusion across mucosal epithelium. These data were subjected to multi-step nonlinear regression analysis using a minimal set of physicochemical descriptors (octanol-water log D, pKa, hydrogen bonding potential, and molecular size)...
October 12, 2018: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/30321474/chiral-separation-and-modeling-of-quinolones-on-teicoplanin-macrocyclic-glycopeptide-antibiotics-csp
#3
REVIEW
Imran Ali, Mohd Suhail, Leonid Asnin
New chiral high-performance liquid chromatography (HPLC) method for the enantiomeric resolution of quinolones is developed and described. The column used was Chirobiotic T (150 × 4.6 mm, 5.0 μm). Three mobile phases used were MeOH:ACN:Water:TEA (70:10:20:0.1%), (60:30:10:0.1%), and (50:30:20:0.1%). The flow rate of the mobile phases was 1.0 mL/min with UV detection at different wavelengths. The values of retention, resolution, and separation factors ranged from 1.5 to 6.0, 1.80 to 2.25, and 2.86 to 6...
October 15, 2018: Chirality
https://www.readbyqxmd.com/read/30321192/large-scale-docking-predicts-that-sorf-encoded-peptides-may-function-through-protein-peptide-interactions-in-arabidopsis-thaliana
#4
Rashmi R Hazarika, Nikolina Sostaric, Yifeng Sun, Vera van Noort
Several recent studies indicate that small Open Reading Frames (sORFs) embedded within multiple eukaryotic non-coding RNAs can be translated into bioactive peptides of up to 100 amino acids in size. However, the functional roles of the 607 Stress Induced Peptides (SIPs) previously identified from 189 Transcriptionally Active Regions (TARs) in Arabidopsis thaliana remain unclear. To provide a starting point for functional annotation of these plant-derived peptides, we performed a large-scale prediction of peptide binding sites on protein surfaces using coarse-grained peptide docking...
2018: PloS One
https://www.readbyqxmd.com/read/30320260/molecular-dynamics-simulations-of-the-interactions-between-glial-cell-line-derived-neurotrophic-factor-family-receptor-gfr%C3%AE-1-and-small-molecule-ligands
#5
Larisa Ivanova, Jaana Tammiku-Taul, Alfonso T García-Sosa, Yulia Sidorova, Mart Saarma, Mati Karelson
The glial cell line-derived neurotrophic factor (GDNF) family ligands (GFLs) support the survival and functioning of various neuronal populations. Thus, they could be attractive therapeutic agents against a multitude of neurodegenerative diseases caused by progressive death of GFLs responsive neurons. Small-molecule ligands BT13 and BT18 show an effect on GDNF family receptor GFRα1 and RET receptor tyrosine kinase RetA function. Thus, their potential binding sites and interactions were explored in the GDNF-GFRα1-RetA complex using molecular docking calculations as well as molecular dynamics (MD) simulations...
September 30, 2018: ACS Omega
https://www.readbyqxmd.com/read/30319816/investigation-of-solid-state-photochemical-nitro-nitrito-linkage-isomerization-crystal-structures-of-trans-bis-ethyl-enedi-amine-iso-thio-cyanato-nitritocobalt-iii-salts-thio-cyanate-chloride-monohydrate-and-perchlorate-thio-cyanate-0-75-0-25
#6
Shigeru Ohba, Masanobu Tsuchimoto, Saeko Kurachi
The reaction cavities of the nitro groups in the crystals of the title compounds, trans -[Co(NO2 )(NCS)(C2 H8 N2 )2 ]· X , X = SCN- (I), Cl- ·H2 O (II), and (ClO4 - )0.75 (SCN- )0.25 (III), have been investigated, revealing that the geometry of the inter-molecular N-H⋯O hydrogen bonds in (I) is unsuitable for nitro-nitrito photo-isomerization. The common main building block of these crystal structures is a centrosymmetric pair of complex cations connected by pairwise N-H⋯O(nitro) hydrogen bonds forming an R 2 2 (4) ring, which is a narrow diamond shape in (I) but is approximately square in (II) and (III)...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319815/pyridine-3-carboxamide-telluric-acid-1-1
#7
Jan Fábry
In the title structure, C6 H6 N2 O·H6 O6 Te, the pyridine-3-carboxamide and telluric acid mol-ecules are inter-connected by conventional O-H⋯N, N-H⋯O and O-H⋯O hydrogen bonds of moderate strength as well as by π-π inter-actions between the pyridine rings. The strongest hydrogen bond in the structure is formed between a hydroxyl group of the H6 TeO6 mol-ecule and the N -pyrimidine N atom. The structure is unusual because of presence of the alternating sheets, which contain H6 TeO6 and pyridine-3-carboxamide mol-ecules, respectively...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319814/crystal-structure-and-hirshfeld-surface-analysis-and-of-2-ammoniumylmeth-yl-1-h-benzimidazol-3-ium-chloride-monohydrate
#8
Pinar Sen, Sevgi Kansiz, Necmi Dege, S Zeki Yildiz, Galyna G Tsapyuk
The asymmetric unit of the title compound, C8 H11 N3 2+ ·2Cl- ·H2 O, contains three organic cations, six chloride anions and three water mol-ecules of crystallization, which are connected by extensive hydrogen-bonding inter-actions into a three-dimensional supra-molecular architecture. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (37.4%), Cl⋯H/H⋯Cl (35.5%), C⋯H/H⋯C (9.5%) and C⋯C (6.9%) inter-actions...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319811/-nh-4-ga-haso-4-2-and-tlal-haso-4-2-two-new-rbfe-hpo-4-2-type-m-m-3-arsenates
#9
Karolina Schwendtner, Uwe Kolitsch
The crystal structures of hydro-thermally synthesized ( T = 493 K, 7-9 d) ammonium gallium bis-[hydrogen arsenate(V)], (NH4 )Ga(HAsO4 )2 , and thallium aluminium bis-[hydrogen arsenate(V)], TlAl(HAsO4 )2 , were solved by single-crystal X-ray diffraction. Both compounds crystallize in the common RbFe(HPO4 )2 structure type ( R c ) and share the same tetra-hedral-octa-hedral framework topology that houses the M + cations in its channels. One of the two Tl sites is slightly offset from its ideal position. Strong O-H⋯O hydrogen bonds strengthen the network...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319810/crystal-structure-hirshfeld-surface-analysis-and-homo-lumo-analysis-of-e-4-bromo-n-4-meth-oxy-benzyl-idene-benzohydrazide
#10
Kasthuri Balasubramani, Ganesan Premkumar, Palaniyappan Sivajeyanthi, Muthaiah Jeevaraj, Bellarmin Edison, Toka Swu
The title Schiff base compound, C15 H13 BrN2 O2 , displays an E configuration with respect to the C=N double bond, which forms a dihedral angle of 58.06 (9)° with the benzene ring. In the crystal, the mol-ecules are linked into chains parallel to the b axis by N-H⋯O and C-H⋯O hydrogen bonds, giving rise to rings with an R 2 1 (6) graph-set motif. The chains are further linked into a three-dimensional network by C-H⋯π inter-actions. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from C⋯H (33...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319809/crystal-structure-of-meso-3-3-1-4-phenyl-ene-bis-2-phenyl-2-3-5-6-tetra-hydro-4-h-1-3-thia-zin-4-one
#11
Hemant P Yennawar, Quentin J Moyer, Lee J Silverberg
The crystal structure of the title compound - meso -C26 H24 N2 O2 S2 with two stereocenters - has half the mol-ecule in the asymmetric unit with the other half generated by a crystallographic center of inversion. The thia-zine ring is in a conformation that is between half-chair and envelope [θ = 52.51 (17)°]. The phenyl ring on the 2-carbon atom of the thia-zine ring is pseudo-axial. The central phenyl ring of the mol-ecule is close to orthogonal to the phenyl rings on either side with an angle of 76.85 (11)° between those planes...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319807/crystal-structures-of-the-solvent-free-and-ethanol-disolvate-forms-of-4-4-diazenediyl-bis-2-3-5-6-tetrafluorobenzoic-acid-exemplifying-self-stabilized-azo-benzene-cis-configurations
#12
Igor Elkin, Thierry Maris, Patrice Hildgen, Christopher J Barrett
cis -4,4'-(Diazenediyl)bis(2,3,5,6-tetrafluorobenzoic acid), C14 H2 F8 N2 O4 , and its ethanol disolvate, C14 H2 F8 N2 O4 ·2C2 H5 OH, represent new examples of self-stabilized cis -configured azo-benzenes obtained by a common crystallization procedure at room temperature under normal laboratory lighting conditions. The target structure constitutes of two 2,3,5,6-tetra-fluoro-benzoic acid residues linked to each other by a cis -configured azo group and was confirmed for two isolated specimens extracted from the same sample, corresponding to a solvent-free form and an ethanol disolvate...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319806/different-classical-hydrogen-bonding-patterns-in-three-salicylaldoxime-derivatives-2-ho-4-x-c-6-h-3-c-noh-x-me-oh-and-meo
#13
Ligia R Gomes, Marcus V N de Souza, Cristiane F Da Costa, James L Wardell, John Nicolson Low
The crystal structures of three salicyaldoxime compounds, namely 2-hy-droxy-4-methyl-benzaldehyde oxime, C8 H9 NO2 , 1 , 2,4-di-hydroxy-benzaldehyde oxime, C7 H7 NO3 , 2 , and 2-hy-droxy-4-meth-oxy-benzaldehyde oxime, C8 H9 NO3 , 3 , are discussed. In each compound, the hydroxyl groups are essentially coplanar with their attached phenyl group. The inter-planar angles between the C=N-O moieties of the oxime unit and their attached phenyl rings are 0.08 (9), 1.08 (15) and 6.65 (15)° in 1 , 2 and 3 , respectively...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319802/crystal-structure-and-synthesis-of-3-1-h-pyrrol-2-yl-1-thio-phen-2-yl-propanone
#14
Dáire Gibbons, Ganapathi Emandi, Mathias O Senge
The title compound, C11 H9 NOS, was obtained in an improved yield compared to previous literature methods. The mol-ecule is essentially planar with a maximum deviation of 0.085 Å from the mean plane through all non-H atoms. There is directive inter-molecular hydrogen bonding in the form of N-H⋯O hydrogen bonds with a distance of 2.889 (3) Å between the pyrrole amine and the ketone carbonyl O atom. The resulting hydrogen-bonding network defines a ribbon parallel to the a axis. These ribbons form offset stacks along the b axis...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319801/crystal-structure-of-e-2-3-tert-but-yl-2-hy-droxy-benzyl-idene-n-cyclo-hexyl-hydrazine-1-carbo-thio-amide
#15
Md Azharul Arafath, Huey Chong Kwong, Farook Adam, Mohd R Razali
In the title compound, C18 H27 N3 OS, the cyclo-hexane ring has a chair conformation. The azomethine C=N double bond has an E configuration. The nearly planar hydrazinecarbo-thio-amide moiety and substituted benzene ring are twisted by 31.13 (5)° relative to each other. The amide moiety and the cyclo-hexane ring are almost perpendicular to each other; a similar conformation was previously observed in reported structures. In the crystal, mol-ecules are linked by N-H⋯S hydrogen bonds, forming inversion dimers with an R 2 2 (8) ring motif...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319800/crystal-structure-and-hirshfeld-surface-analysis-of-n-n-bis-2-nitro-phen-yl-glutaramide
#16
Akshatha R Salian, Sabine Foro, S Madan Kumar, B Thimme Gowda
The asymmetric unit of the title compound, C17 H16 N4 O6 , contains two independent mol-ecules ( A and B ). The two benzene rings are twisted by an angle of 79.14 (7)° in mol-ecule A , whereas, in mol-ecule B , they are inclined by 19.02 (14)°. The conformations of the mol-ecules are stabilized by intra-molecular N-H⋯O hydrogen bonds between the amide nitro-gen atom and the O atom of the ortho -nitro substituent on the phenyl ring, enclosing an S (6) ring motif. In the amide and aliphatic segments, all the N-H, C=O and C-H bonds are anti to each other...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319799/crystal-structure-and-hirshfeld-surface-analysis-of-e-1-3-5-di-chloro-2-hy-droxy-phen-yl-3-5-methyl-furan-2-yl-prop-2-en-1-one
#17
N R Sreenatha, B N Lakshminarayana, D P Ganesha, C R Gnanendra
The title chalcone derivative, C14 H10 Cl2 O3 , is almost planar, with a dihedral angle of 7.0 (2) ° between the 3,5-di-chloro-2-hy-droxy-phenyl and 5-methyl-furan rings. There is an intra-molecular O-H⋯O hydrogen bond present forming an S (6) ring motif. In the crystal, mol-ecules are linked by bifurcated C-H/H⋯O hydrogen bonds, enclosing an R 1 2 (6) ring motif, forming a 21 helix propagating along the b -axis direction. The inter-molecular inter-actions were qu-anti-fied using Hirshfeld surface analysis...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319798/crystal-structure-of-e-2-3-3-3-tri-fluoro-prop-1-en-1-yl-aniline
#18
Koji Kubono, Keita Tani, Masaaki Omote, Futa Ogawa, Taisuke Matsumoto
The mol-ecule of the title compound, C9 H8 F3 N, adopts an E configuration with respect to the C=C double bond. The dihedral angle between the benzene ring and the prop-1-enyl group is 25.4 (3)°. In the crystal, mol-ecules are linked via pairs of N-H⋯F hydrogen bonds into inversion dimers with an R 2 2 (16) ring motif. The dimers are linked by C-H⋯N hydrogen bonds, forming a ribbon structure along the b- axis direction. The ribbons are linked by N-H⋯π and C-H⋯π inter-actions, generating a three-dimensional network...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319795/-bis-2-6-diiso-propyl-phen-yl-phosphato-%C3%AE%C2%BA-o-pentakis-methanol-%C3%AE%C2%BA-o-manganese-bis-2-6-diiso-propyl-phen-yl-phosphate-methanol-tris-olvate
#19
Mikhail E Minyaev, Alexander N Tavtorkin, Sof'ya A Korchagina, Ilya E Nifant'ev, Andrei V Churakov, Artem O Dmitrienko, Konstantin A Lyssenko
The title compound, [Mn(C24 H34 O4 P)(CH3 OH)5 ](C24 H34 O4 P)·3CH3 OH, was formed in the reaction between a hydrate of a manganese(II) salt [either Mn(NO3 )2 (H2 O)6 or MnCl2 (H2 O)4 ] with a methanol solvate of lithium bis-(2,6-diiso-propyl-phen-yl) phosphate, {Li[OOP(O-2,6- i Pr2 C6 H3 )2 ]·(CH4 O)3 }·CH4 O, in methanol. The structure has monoclinic ( Cc ) symmetry at 150 K. The complex consists of an [Mn{OOP(O-2,6- i Pr2 C6 H3 )2 }(CH3 OH)5 ]+ cation, an [OOP(O-2,6- i Pr2 C6 H3 )2 ]- anion and three non-coordinating methanol mol-ecules...
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30319793/crystal-structure-of-3-6-dihy-droxy-4-5-di-methyl-benzene-1-2-dicarbaldehyde
#20
Shu Yamazaki, Kazuki Nishiyama, Shiomi Yagi, Tomoyuki Haraguchi, Takashiro Akitsu
The title compound, C10 H10 O4 , was synthesized from tetra-methyl-1,4-benzo-quinone. In the crystal, the almost planar mol-ecule (r.m.s. deviation = 0.024 Å) forms intra-molecular hydrogen bonds between the aldehyde and hy-droxy groups and exhibits C 2v symmetry. This achiral mol-ecule crystallizes in the chiral space group P 21 with inter-molecular O-H⋯O and C-H⋯O hydrogen bonding and C-H⋯π and C=O⋯π inter-actions stabilizing the crystal packing.
October 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
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