The 1:1 adduct of antimony trifluoride with [1.5]dibenzothia-18-crown-6

2006 ◽  
Vol 62 (5) ◽  
pp. m1021-m1023 ◽  
Author(s):  
Marina S. Fonari ◽  
Eduard V. Ganin ◽  
Vladimir O. Gelmboldt ◽  
Janusz Lipkowski ◽  
Sergei A. Kotlyar ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Crown Ether ◽  
Title Compound ◽  
Electrostatic Interactions ◽  
Lone Pair ◽  
Electron System ◽  
Antimony Trifluoride ◽  
Macrocyclic Cavity

In the title compound [systematic name: 6,7,9,10,12,13,15,16-octahydrodibenzo[n,q][1,4,7,10,13,16]pentaoxathiacyclooctadecine antimony(III) trifluoride clathrate], (C20H24O5S)SbF3], the components are held together via electrostatic interactions between the antimony lone pair and the collective electron system of the macrocycle. The antimony trifluoride molecule is situated in a perching mode above the macrocyclic cavity, its coordination being completed by three crown ether O atoms at distances in the range 2.737 (1)–3.136 (1) Å. Neighboring 1:1 adducts are linked into chains via C—H...F hydrogen bonds.

scholarly journals 2,17-Dichloro-8,9,10,11-tetrahydro-19H-dibenzo[k,n][1,10,4,7]dioxadiazacyclopentadecine-7,12(6H,13H)-dione

2012 ◽  
Vol 68 (6) ◽  
pp. o1698-o1699
Author(s):  
Michaela Pojarová ◽  
Michal Dušek ◽  
Zdeňka Sedláková ◽  
Emanuel Makrlík
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Lone Pair ◽  
Π Interactions ◽  
Compound C

In the crystal structure of the title compound, C19H18Cl2N2O4, N—H...O hydrogen bonds link the molecules into infinite chains along the b axis. The structure also features weak C—H...O and C—H...Cl hydrogen bonds and C—H...π and (lone pair)...π interactions [Cl...centroid = 3.5871 (7) Å]. An intramolecular N—H...O bond occurs.

scholarly journals Capecitabine from X-ray powder synchrotron data

2009 ◽  
Vol 65 (6) ◽  
pp. o1325-o1326 ◽  
Author(s):  
Jan Rohlicek ◽  
Michal Husak ◽  
Ales Gavenda ◽  
Alexandr Jegorov ◽  
Bohumil Kratochvil ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Electrostatic Interactions ◽  
Furan Ring ◽  
Crystal Packing ◽  
X Ray ◽  
Envelope Conformation

In the title compound [systematic name 5-deoxy-5-fluoro-N-(pentyloxycarbonyl)cytidine], C15H22FN3O6, the pentyl chain is disordered over two positions with refined occupancies of 0.53 (5) and 0.47 (5). The furan ring assumes an envelope conformation. In the crystal, intermolecular N—H...O hydrogen bonds link the molecules into chains propagating along thebaxis. The crystal packing exhibits electrostatic interactions between the 5-fluoropyrimidin-2(1H)-one fragments of neighbouring molecules as indicated by short O...C [2.875 (3) and 2.961 (3) Å] and F...C [2.886 (3) Å] contacts.

Ethylenediammonium tetraaquabis(sulfato)cobaltate(II)

2007 ◽  
Vol 63 (11) ◽  
pp. m2643-m2644
Author(s):  
Patricia Leyva-Bailen ◽  
Anthony V. Powell ◽  
Paz Vaqueiro
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Electrostatic Interactions ◽  
Three Dimensional ◽  
Octahedral Geometry ◽  
Water Molecules ◽  
Constituent Species ◽  
Dimensional Network

In the title compound, [NH3(CH2)2NH3][Co(SO4)2(H2O)4], both the cation and anion are centrosymmetric. The CoII ion adopts a slightly distorted CoO6 octahedral geometry, arising from four water molecules and two monodentate SO4 2− anions. In addition to electrostatic interactions, the constituent species are linked through N—H...O and O—H...O hydrogen bonds, forming a three-dimensional network.

scholarly journals Fluorenonophane chlorobenzene solvate: molecular and crystal structures

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Viktoriya V. Dyakonenko ◽  
Svitlana V. Shishkina ◽  
Tatiana Yu. Bogashchenko ◽  
Alexander Yu. Lyapunov ◽  
Tatiana I. Kirichenko
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Halogen Bond ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Intermolecular Contacts ◽  
Molecular And Crystal Structures ◽  
Cl Atom ◽  
Macrocyclic Cavity

The title compound, 19 H,79 H-3,5,9,11-tetraoxa-1,7(2,7)-difluorena-4,10(1,3)-dibenzenacyclododecaphane-19,79-dione (fluorenonophane), exists as a solvate with chlorobenzene, C42H28O6·C6H5Cl. The fluorenonophane contains two fluorenone fragments linked by two m-substituted benzene fragments. Some decrease in its macrocyclic cavity leads to a stacking interaction between the tricyclic fluorenone fragments. In the crystal, the fluorenonophane and chlorobenzene molecules are linked by weak C—H...π(ring) interactions and C—H...Cl hydrogen bonds. The Cl atom of chlorobenzene does not form a halogen bond. A Hirshfeld surface analysis and two-dimensional fingerprint plots were used to analyse the intermolecular contacts found in the crystal structure.

scholarly journals μ-Hexathiometadiphosphato-bis[(1,4,7,10,13,16-hexaoxacyclooctadecane-κ6O)rubidium] acetonitrile disolvate

2013 ◽  
Vol 69 (12) ◽  
pp. m689-m689
Author(s):  
Mimoza Gjikaj ◽  
Niels-Patrick Pook ◽  
Flora Qarri
Keyword(s):  
Crystal Structure ◽  
Crown Ether ◽  
Coordination Number ◽  
Title Compound ◽  
Solvent Molecule ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Common Edge ◽  
Solvent Molecules ◽  
Macrocyclic Cavity

The asymmetric unit of the title compound, [Rb2(P2S6)(C12H24O6)2]·2CH3CN, contains one half of an [Rb(18-crown-6)2]2[P2S6] unit and one acetonitrile solvent molecule. The [Rb(18-crown-6)]2[P2S6] unit is completed by inversion symmetry. Its Rb+ion is situated near the centre of the macrocyclic cavity, but is displaced by 0.8972 (1) Å from the O atoms of the crown in the direction of the [P2S6]2−moiety. The overall coordination number of the cation is eight, defined by the six crown ether O atoms and by two terminal S atoms of the [P2S6]2−anion. The hexathiometadiphosphate anion is built up from two tetrahedral PS4units joined together by a common edge. The crystal structure is characterized by alternating layers of [Rb(18-crown-6)]2[P2S6] and acetonitrile solvent molecules stacked along [010].

Structure of Sodium Hydrogen Selenite-Selenious Acid Adduct (1:3), NaHSeO3.3H2SeO3

1992 ◽  
Vol 57 (11) ◽  
pp. 2309-2314 ◽  
Author(s):  
Josef Loub ◽  
Zdeněk Mička ◽  
Jana Podlahová ◽  
Karel Malý ◽  
Jürgen Kopf
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Heavy Atom ◽  
Selenious Acid ◽  
Space Group ◽  
Sodium Hydrogen ◽  
Heavy Atom Method ◽  
Acid Adduct ◽  
Oxygen Atoms

Structure of sodium hydrogen selenite-selenious acid (1:3) was solved by heavy-atom method and refined anisotropically to R = 0.098 for 1223 unique observed reflections. The title compound crystallizes in the Pc space group with a = 5.756(2), b = 4.911(2), c = 20.010(5) Å, β = 100.48(3)°, V = 556(1) Å3, T = 293 K, (a = 5.763(2), b = 4.878(1), c = 20.03(1) Å, β = 100.48(3)°, V = 554(1) Å3, T = 173 K), Z = 2. The structure consist of HSeO3- anions, molecules of selenious acid and Na+ cations which are octahedrally coordinated with oxygen atoms. The structure is stabilized by a system of hydrogen bonds.

Synthesis, Crystal Structure And Spectroscopic Studies Of A Mixed Ligand Copper (Ii) Complex: Trans-Bis(Succinimidato)-Bis(Benzylamino)Cu(Ii)

2006 ◽  
Vol 61 (8) ◽  
pp. 979-982 ◽  
Author(s):  
Murat Taş ◽  
Hanife Saraçoğlu ◽  
Hümeyra Bati ◽  
Nezihe Çalışkan ◽  
Orhan Büyükgüngör
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Spectroscopic Studies ◽  
Mixed Ligand ◽  
Interplanar Angle ◽  
Space Group ◽  
Square Planar

The molecules of the title compound, [Cu(C11H13N2O2)2], lie across centres of inversion in space group P21/c and are linked by intermolecular N-H···O and C-H···O hydrogen bonds. The central Cu atom has a slightly distorted square-planar coordination comprised of four N atoms. Cu-N bond distances are 1.975(2) and 2.020(2) Å . The interplanar angle between the phenyl and succinimidato ring is 87.34(10)°

scholarly journals How Insertion of a Single Tryptophan in the N-Terminus of a Cecropin A-Melittin Hybrid Peptide Changes Its Antimicrobial and Biophysical Profile

Membranes ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 48
Author(s):  
Ana Rita Ferreira ◽  
Cátia Teixeira ◽  
Carla F. Sousa ◽  
Lucinda J. Bessa ◽  
Paula Gomes ◽  
...  
Keyword(s):  
Electrostatic Interactions ◽  
Bacterial Infections ◽  
Electron System ◽  
Bacterial Membranes ◽  
Highly Active ◽  
Large Unilamellar Vesicles ◽  
Biophysical Profile ◽  
N Terminus ◽  
Lysine Residues ◽  
Preferential Location

In the era of antibiotic resistance, there is an urgent need for efficient antibiotic therapies to fight bacterial infections. Cationic antimicrobial peptides (CAMP) are promising lead compounds given their membrane-targeted mechanism of action, and high affinity towards the anionic composition of bacterial membranes. We present a new CAMP, W-BP100, derived from the highly active BP100, holding an additional tryptophan at the N-terminus. W-BP100 showed a broader antibacterial activity, demonstrating a potent activity against Gram-positive strains. Revealing a high partition constant towards anionic over zwitterionic large unilamellar vesicles and inducing membrane saturation at a high peptide/lipid ratio, W-BP100 has a preferential location for hydrophobic environments. Contrary to BP100, almost no aggregation of anionic vesicles is observed around saturation conditions and at higher concentrations no aggregation is observed. With these results, it is possible to state that with the incorporation of a single tryptophan to the N-terminus, a highly active peptide was obtained due to the π–electron system of tryptophan, resulting in negatively charged clouds, that participate in cation–π interactions with lysine residues. Furthermore, we propose that W-BP100 action can be achieved by electrostatic interactions followed by peptide translocation.

scholarly journals N-(3-Chloro-4-ethoxy-1-methyl-1H-indazol-5-yl)-4-methoxybenzenesulfonamide

2014 ◽  
Vol 70 (6) ◽  
pp. o679-o679 ◽  
Author(s):  
Hakima Chicha ◽  
El Mostapha Rakib ◽  
Abdellah Hannioui ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Ethoxy Group ◽  
Π Interactions ◽  
Compound C ◽  
The Mean

The indazole ring system of the title compound, C17H18ClN3O4S, is almost planar (r.m.s. deviation = 0.0113 Å) and forms dihedral angles of 32.22 (8) and 57.5 (3)° with the benzene ring and the mean plane through the 4-ethoxy group, respectively. In the crystal, molecules are connected by pairs of N—H...O hydrogen bonds into inversion dimers, which are further linked by π–π interactions between the diazole rings [intercentroid distance = 3.4946 (11) Å], forming chains parallel to [101].

scholarly journals Cooperation/Competition between Halogen Bonds and Hydrogen Bonds in Complexes of 2,6-Diaminopyridines and X-CY3 (X = Cl, Br; Y = H, F)

Symmetry ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 766
Author(s):  
Barbara Bankiewicz ◽  
Marcin Palusiak
Keyword(s):  
Complex Formation ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Electrostatic Interactions ◽  
Dipole Moments ◽  
Main Role ◽  
Halogen Bonds ◽  
Topological Parameters ◽  
Leading Role ◽  
The Impact

The DFT calculations have been performed on a series of two-element complexes formed by substituted 2,6-diaminopyridine (R−PDA) and pyridine (R−Pyr) with X−CY3 molecules (where X = Cl, Br and Y = H, F). The primary aim of this study was to examine the intermolecular hydrogen and halogen bonds in the condition of their mutual coexistence. Symmetry/antisymmetry of the interrelation between three individual interactions is addressed. It appears that halogen bonds play the main role in the stabilization of the structures of the selected systems. However, the occurrence of one or two hydrogen bonds was associated with the favourable geometry of the complexes. Moreover, the impact of different substituent groups attached in the para position to the aromatic ring of the 2,6-diaminopyridine and pyridine on the character of the intermolecular hydrogen and halogen bonds was examined. The results indicate that the presence of electron-donating substituents strengthens the bonds. In turn, the presence of electron-withdrawing substituents reduces the strength of halogen bonds. Additionally, when hydrogen and halogen bonds lose their leading role in the complex formation, the nonspecific electrostatic interactions between dipole moments take their place. Analysis was based on geometric, energetic, and topological parameters of the studied systems.

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