Intermolecular interactions responsible for the absence of chiral recognition: aromatic C–H ⋯ O hydrogen bonding in the crystal structure of 3-chloro-9,13-dibutylamino-1-hydroxypropyl-6-trifluomethylphenanthrene propan-2-ol solvate hydrochloride

1994 ◽  
pp. 1135-1137 ◽  
Author(s):  
Patrick Camilleri ◽  
Drake S. Eggleston ◽  
Henry S. Rzepa ◽  
Michael L. Webb
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Chiral Recognition

Tris(biimidazolato)chromium(III) as a building block for hydrogen-bonded supramolecular assemblies

2006 ◽  
Vol 84 (7) ◽  
pp. 949-959 ◽  
Author(s):  
Letitia M Gruia ◽  
Fernande D Rochon ◽  
André L Beauchamp
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Porous Material ◽  
Intermolecular Interactions ◽  
Long Range ◽  
Building Block ◽  
Benzene Molecule ◽  
Methanol Solution ◽  
Solvent Molecules ◽  
Free Material

The trischelate [Cr(H2biim)3](NO3)3 complex of 2,2′-biimidazole (H2biim) was obtained by reacting CrCl3·3THF with [Ag(H2biim)](NO3) in methanol. In the solvent-free material, each ligand forms two N-H···O bonds to a nitrate ion and generates locally neutral [Cr(H2biim)3](NO3)3 units. A methanol solvate was also obtained in which intermolecular interactions involve optimal use of the hydrogen-bonding ability of the [Cr(H2biim)3]3+ cations, NO3– anions, and methanol molecules. In both cases, there is no long-range regular organization of the complex units. Deprotonation of [Cr(H2biim)3](NO3)3 with NaOCH3 yielded neutral Cr(Hbiim)3. Its powder pattern is similar to that of Ru(Hbiim)3, suggesting that it also consists of mutually perpendicular interlocked honeycomb sheets. Recrystallization by slow diffusion of diisopropyl ether into a methanol solution yielded a porous material of composition Cr(Hbiim)3·2.6C6H14O in which superposed honeycomb sheets create infinite channels (~13 Å diameter) filled with disordered solvent molecules. A totally different structure is adopted by the solvate Cr(Hbiim)3·C6H6·2H2O, where the benzene molecule is encapsulated in a cavity created by five complex molecules.Key words: chromium, biimidazole, supramolecular, crystal structure, hydrogen bonding.

scholarly journals Crystal structure of a third polymorph of tris(acetylacetonato-κ2O,O′)iron(III)

2015 ◽  
Vol 71 (12) ◽  
pp. m228-m229 ◽  
Author(s):  
Tessa M. Baker ◽  
Kevin M. Howard ◽  
William W. Brennessel ◽  
Michael L. Neidig
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Coordination Sphere ◽  
General Position ◽  
Title Complex ◽  
Asymmetric Unit ◽  
Mass Ratio ◽  
Monoclinic System ◽  
Two Component

In the structure of the title complex, [Fe(C5H7O2)3] or Fe(acac)3, the asymmetric unit contains one molecule in a general position. The coordination sphere of the FeIIIatom is that of a slightly distorted octahedron. The crystal under investigation was a two-component pseudo-merohedral twin in the monoclinic system with a β angle close to 90°. Twin law [100/0-10/00-1] reduced theR1 residual [I> 2σ(I)] from 0.0769 to 0.0312, and the mass ratio of twin components refined to 0.8913 (5):0.1087 (5). In the crystal, molecules are arranged in sheets normal to [001]vianon-classical C—H...O hydrogen bonding. No other significant intermolecular interactions are observed. The structure is a new polymorph of Fe(acac)3and is isotypic with one polymorph of its gallium analog.

Diphenyl(2-hydroxy-phenyl)phosphine and its Trimethylsilyl Ether as Ligands for Gold(I) Complexes

1999 ◽  
Vol 54 (1) ◽  
pp. 30-37 ◽  
Author(s):  
Christian Hollatz ◽  
Annette Schier ◽  
Hubert Schmidbaur
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Intermolecular Interactions ◽  
Spectroscopic Data ◽  
Trimethylsilyl Ether ◽  
Chloro Complex

Diphenyl(2-hydroxy-phenyl)phosphine was introduced as a ligand for gold(I) halides and pentafluorophenyl gold(I) in order to probe the interplay of intra- and intermolecular interactions based on aurophilic (Au· · ·Au) and hydrogen bonding. 1:1 complexes of the type Ph2(2-HO-C6H4)P-Au-X with X = Cl, Br, C6F5 have been prepared and characterized by analytical and spectroscopic data. The crystal structure of the chloro complex (1) has been determined. In the lattice the molecules form dimers through O-H· · ·Cl hydrogen bonds. Au· · ·Au contacts are ruled out by steric congestion. Reaction of 1 with triethylamine yields a 1:1 adduct with O-H· · ·NEt3 hydrogen bonding. The trimethylsilyl ether of the title ligand also forms 1:1 complexes with AuCl, AuBr, Aul, and AuC6F5. The crystal structures of the chloro (5) and iodo (7) compound have been determined. In both cases the lattices are built from monomers which show only minor differences in their conformations. The silylether groups are not acting as intra- or intermolecular donor functions to the gold atoms.

scholarly journals Crystal structure of bis(acetonitrile-κN)bis(4-benzoylpyridine-κN)bis(thiocyanato-κN)cobalt(II)

2017 ◽  
Vol 73 (3) ◽  
pp. 365-368 ◽  
Author(s):  
Stefan Suckert ◽  
Julia Werner ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Acetonitrile Molecule ◽  
Hydrogen Bonding Interactions

The crystal structure of the title compound, [Co(NCS)2(C2H3N)2(C12H9NO)2], consists of cobalt(II) cations that are octahedrally coordinated by the N atoms of two terminal thiocyanate anions, two acetonitrile molecules and two 4-benzoylpyridine ligands. The discrete complexes are located on centres of inversion. They are connected by weak intermolecular C—H...O and C—H...S hydrogen-bonding interactions between one of the pyridine H atoms and the carbonyl O atom, and between one of the methyl H atoms of the acetonitrile molecule and the thiocyanate S atoms into layers parallel to (101). No pronounced intermolecular interactions are observed between these layers.

scholarly journals The Grapefruit Effect: Interaction between Cytochrome P450 and Coumarin Food Components, Bergamottin, Fraxidin and Osthole. X-ray Crystal Structure and DFT Studies

Molecules ◽  
2020 ◽  
Vol 25 (14) ◽  
pp. 3158
Author(s):  
Miriam Rossi ◽  
Sandjida Aktar ◽  
Marissa Davis ◽  
Emily Hefter Feuss ◽  
Samara Roman-Holba ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Cytochrome P450 ◽  
Intermolecular Interactions ◽  
Active Site ◽  
Molecular Assembly ◽  
Geometrical Parameters ◽  
Crystal Formation ◽  
Strong Inhibitor ◽  
Π Stacking

Coumarins are plant-derived secondary metabolites. The crystal structure of three coumarins—bergamottin, osthole and fraxidin—are described and we analyze intermolecular interactions and their role in crystal formation. Bergamottin is a furanocoumarin found in citrus plants, which is a strong inhibitor of the principal human metabolizing enzyme, cytochrome P450 3A4 (CYP3A4). The crystal structure determinations of three coumarins give us the geometrical parameters and reveal the parallel-displaced π–π stacking and hydrogen bonding intermolecular interactions used for molecular assembly in the crystal structure. A quite strong (less than 3.4 Å) stacking interaction of bergamottin appears to be a determining feature that distinguishes it from other coumarins studied in this work. Our DFT computational studies on the three natural products of the same coumarin family docked into the active site of CYP3A4 (PDB 4D78) show different behavior for these coumarins at the active site. When the substrate is bergamottin, the importance of π-π stacking and hydrogen bonding, which can anchor the substrate in place, appears fundamental. In contrast, fraxidin and osthole show carbonyl coordination to iron. Our docking calculations show that the bergamottin tendency towards π–π stacking is important and likely influences its interactions with the heme group of CYP3A4.

scholarly journals Crystal structure of bis(4-benzoylpyridine-κN)bis(methanol-κO)bis(thiocyanato-κN)cobalt(II)

2017 ◽  
Vol 73 (4) ◽  
pp. 616-619 ◽  
Author(s):  
Stefan Suckert ◽  
Julia Werner ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Title Compound

The crystal structure of the title compound, [Co(NCS)2(C12H9NO)2(CH3OH)2], consists of cobalt(II) cations that are octahedrally coordinated by two N-terminal bonding thiocyanato anions, two methanol molecules and two 4-benzoylpyridine ligands into discrete complexes that are located on centres of inversion. These complexes are further linked by O—H...O hydrogen bonding between the hydroxy H atom of the methanol ligand and the carbonyl O atom of the 4-benzoylpyridine ligand of a neighboring complex into layers parallel to (101). No pronounced intermolecular interactions are observed between these layers.

scholarly journals Crystal structure of diethyl 3-(3-chlorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate

2016 ◽  
Vol 72 (2) ◽  
pp. 253-256
Author(s):  
Nóra Veronika May ◽  
Gyula Tamás Gál ◽  
Zsolt Rapi ◽  
Péter Bakó
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Layered Structure ◽  
Title Compound ◽  
Molecular Conformation ◽  
Two Dimensional ◽  
Free Molecule ◽  
Compound C

In the racemic title compound, C17H15ClN2O4, which has been synthesized and the crystal structure of the solvent-free molecule determined, the angle between the planes of the benzene and cyclopropane rings is 54.29 (10)°. The molecular conformation is stabilized by two weak intramolecular C—H...Ocarboxylinteractions. In the crystal, C—H...O hydrogen bonds form centrosymmetric cyclicR22(10) dimers which are linked into chain substructures extending alongc. Further C—H...Nnitrilehydrogen bonding, including a centrosymmetric cyclicR22(14) association, link the chain substructures, forming a two-dimensional layered structure extending across the approximateabplane. No significant π–π or halogen–halogen intermolecular interactions are present in the crystal.

A neutron diffraction study of hydrogen bonding in the deuterium (hydrogen) L-arginine phosphate monohydrate

1997 ◽  
Vol 212 (3) ◽  
Author(s):  
Z. Cheng ◽  
Y. Cheng ◽  
L. Guo ◽  
D. Xu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Neutron Diffraction ◽  
Diffraction Study ◽  
Title Compound ◽  
Neutron Diffraction Study ◽  
Chemical Formula

AbstractThe crystal structure of the title compound D(H)LAP with chemical formula (D

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

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