Intramolecular Hydrogen Bonding and Intermolecular Dimerization in the Crystal Structures of Imidazole-4,5-dicarboxylic Acid Derivatives

2002 ◽  
Vol 2 (6) ◽  
pp. 653-664 ◽  
Author(s):  
Paul W. Baures ◽  
Jeremy R. Rush ◽  
Alexander V. Wiznycia ◽  
John Desper ◽  
Brian A. Helfrich ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Dicarboxylic Acid ◽  
Crystal Structures ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Hydrogen

Two terphenyl-based diol hosts and corresponding solvent inclusions with dimethylformamide and acetonitrile

2015 ◽  
Vol 71 (9) ◽  
pp. 768-775
Author(s):  
Hendrik Klien ◽  
Wilhelm Seichter ◽  
Konstantinos Skobridis ◽  
Edwin Weber
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Solvent Molecule ◽  
Intramolecular Hydrogen Bonding ◽  
Host Lattice ◽  
Solvent Free ◽  
Guest Molecules ◽  
Solvent Molecules ◽  
Intramolecular Hydrogen ◽  
Supramolecular Aggregates

Having reference to an elongated structural modification of 2,2′-bis(hydroxydiphenylmethyl)biphenyl, (I), the two 1,1′:4′,1′′-terphenyl-based diol hosts 2,2′′-bis(hydroxydiphenylmethyl)-1,1′:4′,1′′-terphenyl, C44H34O2, (II), and 2,2′′-bis[hydroxybis(4-methylphenyl)methyl]-1,1′:4′,1′′-terphenyl, C48H42O2, (III), have been synthesized and studied with regard to their crystal structures involving different inclusions,i.e.(II) with dimethylformamide (DMF), C44H34O2·C2H6NO, denoted (IIa), (III) with DMF, C48H42O2·C2H6NO, denoted (IIIa), and (III) with acetonitrile, C48H42O2·CH3CN, denoted (IIIb). In the solvent-free crystals of (II) and (III), the hydroxy H atoms are involved in intramolecular O—H...π hydrogen bonding, with the central arene ring of the terphenyl unit acting as an acceptor. The corresponding crystal structures are stabilized by intermolecular C—H...π contacts. Due to the distinctive acceptor character of the included DMF solvent species in the crystal structures of (IIa) and (IIIa), the guest molecule is coordinated to the hostviaO—H...O=C hydrogen bonding. In both crystal structures, infinite strands composed of alternating host and guest molecules represent the basic supramolecular aggregates. Within a given strand, the O atom of the solvent molecule acts as a bifurcated acceptor. Similar to the solvent-free cases, the hydroxy H atoms in inclusion structure (IIIb) are involved in intramolecular hydrogen bonding, and there is thus a lack of host–guest interaction. As a result, the solvent molecules are accommodated as C—H...N hydrogen-bonded inversion-symmetric dimers in the channel-like voids of the host lattice.

Crystal structures and conformations of 1-α-D-xylofuranosylcytosine and its protonated form (HCl salt)

1981 ◽  
Vol 59 (2) ◽  
pp. 238-245 ◽  
Author(s):  
Michael L. Post ◽  
Carol P. Huber ◽  
George I. Birnbaum ◽  
David Shugar
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Direct Method ◽  
Intramolecular Hydrogen Bonding ◽  
Protonated Form ◽  
X Ray Diffraction ◽  
Base Stacking ◽  
Torsion Angles ◽  
Cell Parameters ◽  
Intramolecular Hydrogen

The structures of 1-α-D-xylofuranosylcytosine, C9H13N3O5 (1), and its hydrochloride salt, C9H13N3O5•HCl (1•HCl), have been determined by X-ray diffraction from diffractometer data, using direct method techniques. Both compounds crystallize in the orthorhombic system with Z = 4. Space group and cell parameters are, for 1: P21212, a = 18.706, b = 8.127, c = 7.007 Å; and for 1 HCl::P21212, a = 16.800, b = 8.045, c = 8.897 Å. Refinement by block-diagonal least-squares calculations gave a final R of 0.033 on 873 reflections and 0.034 on 914 reflections for 1 and 1 HCl, respectively. The glycosyl torsion angles are in the anti domain, χCN = −25.1° (1) and −28.6° (1•HC1), and the sugar puckers are nearly pure [Formula: see text] and 3E (1•HCl) forms. The C(4′)—C(5′) rotamer is trans–gauche in both cases. No intramolecular hydrogen bonding occurs in the xylofuranosyl rings. Lattice packing in the crystal structures occurs via intermolecular hydrogen bonding, with base stacking in pairs about one of the 2-fold axes for the neutral form, and with no base-stacking interactions for the protonated form. The biological implications of the structure and conformation of α-nucleosides are examined.

Effects of intramolecular hydrogen bonding on the conformation and luminescence properties of dibenzoylpyridine-based thermally activated delayed fluorescence materials

2019 ◽  
Vol 7 (42) ◽  
pp. 13104-13110 ◽  
Author(s):  
Jayabalan Pandidurai ◽  
Jayachandran Jayakumar ◽  
Natarajan Senthilkumar ◽  
Chien-Hong Cheng
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Linear Chain ◽  
Intramolecular Hydrogen Bonding ◽  
Delayed Fluorescence ◽  
Chain Conformation ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Intramolecular Hydrogen ◽  
First Time

The crystal structures show a U shape for 26DAcBPy and 26DPXZBPy and a linear chain conformation for 25DAcBPy; for the first time, we reveal that the conformations are the result of intramolecular hydrogen bonding of these molecules.

scholarly journals Crystal structures offac-tricarbonylchlorido(6,6′-dihydroxy-2,2′-bipyridine)rhenium(I) tetrahydrofuran monosolvate andfac-bromidotricarbonyl(6,6′-dihydroxy-2,2′-bipyridine)manganese(I) tetrahydrofuran monosolvate

2016 ◽  
Vol 72 (8) ◽  
pp. 1201-1205
Author(s):  
Sheri Lense ◽  
Nicholas A. Piro ◽  
Scott W. Kassel ◽  
Andrew Wildish ◽  
Brent Jeffery
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Hydroxy Group ◽  
Metal Ion ◽  
Solvent Molecule ◽  
Intramolecular Hydrogen Bonding ◽  
Distorted Octahedral Geometry ◽  
Halide Ligand ◽  
Bipyridine Ligand ◽  
Intramolecular Hydrogen

The structures of two facially coordinated Group VII metal complexes,fac-[ReCl(C10H8N2O2)(CO)3]·C4H8O (I·THF) andfac-[MnBr(C10H8N2O2)(CO)3]·C4H8O (II·THF), are reported. In both complexes, the metal ion is coordinated by three carbonyl ligands, a halide ligand, and a 6,6′-dihydroxy-2,2′-bipyridine ligand in a distorted octahedral geometry. Both complexes co-crystallize with a non-coordinating tetrahydrofuran (THF) solvent molecule and exhibit intermolecular but not intramolecular hydrogen bonding. In both crystal structures, chains of complexes are formed due to intermolecular hydrogen bonding between a hydroxy group from the 6,6′-dihydroxy-2,2′-bipyridine ligand and the halide ligand from a neighboring complex. The THF molecule is hydrogen bonded to the remaining hydroxy group.

scholarly journals The crystal structures of fourN-(4-halophenyl)-4-oxo-4H-chromene-3-carboxamides

2015 ◽  
Vol 71 (1) ◽  
pp. 88-93 ◽  
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
Fernando Cagide ◽  
Fernanda Borges
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Crystal Structures ◽  
Carbonyl Group ◽  
Supramolecular Structure ◽  
Intramolecular Hydrogen Bonding ◽  
Pyrone Ring ◽  
Axis Direction ◽  
Unit Translation ◽  
Intramolecular Hydrogen

FourN-(4-halophenyl)-4-oxo-4H-chromene-3-carboxamides (halo = F, Cl, Br and I),N-(4-fluorophenyl)-4-oxo-4H-chromene-3-carboxamide, C16H10FNO3,N-(4-chlorophenyl)-4-oxo-4H-chromene-3-carboxamide, C16H10ClNO3,N-(4-bromophenyl)-4-oxo-4H-chromene-3-carboxamide, C16H10BrNO3,N-(4-iodophenyl)-4-oxo-4H-chromene-3-carboxamide, C16H10INO3, have been structurally characterized. The molecules are essentially planar and each exhibits ananticonformation with respect to the C—N rotamer of the amide and acisgeometry with respect to the relative positions of the Carom—Carombond of the chromone ring and the carbonyl group of the amide. The structures each exhibit an intramolecular hydrogen-bonding network comprising an N—H...O hydrogen bond between the amide N atom and the O atom of the carbonyl group of the pyrone ring, forming anS(6) ring, and a weak Carom—H...O interaction with the O atom of the carbonyl group of the amide as acceptor, which forms anotherS(6) ring. All four compounds have the same supramolecular structure, consisting ofR22(13) rings that are propagated along thea-axis direction by unit translation. There is π–π stacking involving inversion-related molecules in each structure.

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