Molecular Cocrystals of Carboxylic-Acids. V. The Crystal-Structures of (2-Carboxy-phenoxy)acetic Acid and Its 1 : 1 Adduct With 4-Aminobenzoic Acid

1991 ◽  
Vol 44 (10) ◽  
pp. 1459 ◽  
Author(s):  
KA Byriel ◽  
DE Lynch ◽  
G Smith ◽  
CHL Kennard
Keyword(s):  
Hydrogen Bonding ◽  
Acetic Acid ◽  
Crystal Structures ◽  
Side Chain ◽  
Aminobenzoic Acid ◽  
X Ray Diffraction ◽  
Bonding System ◽  
Hydrogen Bonding System ◽  
Ether Oxygen ◽  
Intramolecular Hydrogen

The crystal structures of (2-carboxyphenoxy)acetic acid (cpaa) (1) and its 1 : 1 adduct [( cpaa )(4-aba)] (2) with 4-aminobenzoic acid have been determined by X-ray diffraction and refined to residuals R 0.077, (1), and 0.051, (2), for 783 and 1062 observed reflections, respectively. The dicarboxylic acid (1) is extended into a one-dimensional zig-zag polymer by hydrogen bonding through the two acid groups [O…O, 2.67(1)Ǻ]. The adduct (2) represents the first example of a phenoxyalkanoic involved in a hetero-dimer association through the conventional cyclic hydrogen-bonding system [O…O, 2.54, 2.68(1)Ǻ]. The 2-carboxy group is also weakly hydrogen bonded to the 4-amino group of (4-aba) [O…N, 2.99(1)Ǻ], and in both (1) and (2) it has an intramolecular hydrogen bond to the ether oxygen of the oxyacetic acid side chain.

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.

scholarly journals The crystal structures of benzylammonium phenylacetate and its hydrate

2019 ◽  
Vol 75 (2) ◽  
pp. 194-201
Author(s):  
David Hess ◽  
Peter Mayer
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Phenylacetic Acid ◽  
Two Dimensional ◽  
Aromatic Rings ◽  
Crystal Water ◽  
Bonding System ◽  
Hydrogen Bonding System

The title compounds benzylammonium phenylacetate, C7H10N+·C8H7O2 − (1), and its monohydrate, C7H10N+·C8H7O2 −·H2O (2), can be obtained by evaporating methanolic solutions containing equimolar amounts of benzylamine and phenylacetic acid in the absence and presence of water, respectively. N—H...O hydrogen bonds in the crystal structure of 1 lead to the formation of hydrophilic channels running along the b-axis direction. The hydrogen-bonding system is best described by fused R 3 4(10) ring patterns, often observed in ammonium carboxylate salts. In 2, the presence of the crystal water leads to the formation of a two-dimensional hydrogen-bonding network. The benzyl moieties in 1 and 2 form hydrophobic layers in the crystal structures with the aromatic rings adopting edge-to-face arrangements.

Rôle de la liaison hydrogène intra et intermoléculaire dans l'étude des propriétés spectroscopiques et photophysiques. Cas types: dérivés du carbazole

1985 ◽  
Vol 63 (7) ◽  
pp. 1723-1733 ◽  
Author(s):  
Pierre D. Harvey ◽  
Gilles Durocher
Keyword(s):  
Hydrogen Bonding ◽  
Intramolecular Hydrogen Bonding ◽  
Quantum Yields ◽  
Fluorescence Quantum Yields ◽  
Bonding System ◽  
Hydrogen Bonding System ◽  
Entropy Of Complexation ◽  
Enthalpy And Entropy ◽  
Intramolecular Hydrogen ◽  
Derivatives Of

The absorption and fluorescence spectra along with the fluorescence quantum yields and lifetimes of the 1-cyano and 1-carboethoxy derivatives of carbazole in polar and non-polar fluids and in rigid solutions at 77 K have been investigated. The existence of the cyclic dimer has been confirmed for 1-cyanocarbazole in 3-methylpentane. The enthalpy and entropy of complexation are evaluated to be −39 kJ mol−1 and −78 J mol−1 K−1 respectively. No tautomeric species has been observed following excitation of the dimer. On the other hand, the intramolecular hydrogen bonding system always predominates in the gas phase and in non-polar solvents in the ground electronic state. This intramolecular hydrogen bonding has been shown to be broken in ethanol, where intermolecular hydrogen bonding to the solvent takes place. 1-Cyano carbazole follows the same behaviour in ethanol. All the 1-substituted derivatives of carbazole show exciplex fluorescence in ethanol and the formation of these exciplexes has been explained by the strong charge transfer character involved in the excited 1Lb states of these molecules.

Molecular Cocrystals of Carboxylic Acids. XIV. The Crystal Structures of the Adducts of Pyrazine-2,3-dicarboxylic Acid With 4-Aminobenzoic Acid, 3-Hydroxypyridine and 3-Amino-1,2,4-triazole

1994 ◽  
Vol 47 (2) ◽  
pp. 309 ◽  
Author(s):  
DE Lynch ◽  
G Smith ◽  
KA Byriel ◽  
CHL Kennard ◽  
AK Whittaker
Keyword(s):  
Hydrogen Bonding ◽  
Dicarboxylic Acid ◽  
Crystal Structures ◽  
Molecular Hydrogen ◽  
Triphenylphosphine Oxide ◽  
Spectroscopic Methods ◽  
Aminobenzoic Acid ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions

The 1:1 molecular adducts of pyrazine-2,3-dicarboxylic acid with 4-aminobenzoic acid, [(C6H3N2O4)-(C7H8NO2)+], 3-hydroxypyridine, [(C6H4N2O4) (C5H5NO)], and 3-amino-1,2,4-triazole, [(C6H3N2O4)-(C2H5N4)+] have been prepared, and their structures determined by X-ray diffraction methods. All structures involve intra- and inter-molecular hydrogen-bonding interactions. The 1:2 complex of pyrazine-2,3-dicarboxylic acid with triphenylphosphine oxide has also been prepared, and characterized by using spectroscopic methods.

Univalent Metal Complexes of (Perfluorophenoxy)acetic Acid. The Crystal Structures of (2,3,4,5,6-Pentafluorophenoxy)acetic Acid, Bis-μ-[(2,3,4,5,6-pentafluorophenoxy)acetato-O,O']-bissilver(I) and catena-Bis-μ-[(2,3,4,5,6-Pentafluorophenoxy)acetato-O]-bismercury(I)

1988 ◽  
Vol 41 (5) ◽  
pp. 683 ◽  
Author(s):  
TCW Mak ◽  
WH Yip ◽  
CHL Kennard ◽  
G Smith ◽  
EJ Oreilly
Keyword(s):  
Acetic Acid ◽  
Metal Complexes ◽  
Crystal Structures ◽  
Side Chain ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
A Cell ◽  
Oxyacetic Acid

The crystal structures of perfluorophenoxyacetic acid [(2,3,4,5,6- pentafluorophenoxy )acetic acid] and its anhydrous complexes with silver(I) and mercury(I) have been determined by X-ray diffraction and refined to residuals R = 0.046, 0.042 and 0.104 for 1235, 1789 and 2750 observed reflections respectively. The acid forms the usual hydrogen- bonded cyclic dimers [O---O, 2.705(3)Ǻ] with the oxyacetic acid side- chain synclinally oriented. Crystals age triclinic, space group Pī with Z 2 in a cell of dimensions a 7.479(1), b 7.592(2), c 8.463(2)Ǻ,α 80.15(2),β 85.34(2),γ 61.31(1)Ǻ. The silver complex, [Ag2L2],(1), has crystals with a 5.992(3), b 30.22(2), c 5.277(2)Ǻ, β 106.42(5)°, space group P21/a and Z 2. The bis-carboxylato (O,O′) dimers have Ag-Ag 2.943(1)Ǻ with Ag-O, 2.203, 2.230(3)Ǻ and O-Ag-O 161.6(2)°. The complex with mercury(I), [Hg2L2]n, (2), is centrosymmetric with the usual linear O-Hg-Hg-O-bonds [Hg-Hg, 2.514(1)Ǻ; Hg-O, 2.13(1)Ǻ; O-Hg-Hg, 173.9(2)°]. Longer peripheral bonds to Hg [Hg-O, 2.63(1)Ǻ] produce a polymeric structure. Crystals of (2) are triclinic, space group Pī with Z 1 in a cell of dimensions a 5.038(1), b 5.970(1), c 15.774(6)Ǻ, α 80.77(2),β 86.42(2),γ 84.38(2)°.

scholarly journals The crystal structures and mechanical properties of the uranyl carbonate minerals roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite

2020 ◽  
Vol 7 (21) ◽  
pp. 4197-4221 ◽  
Author(s):  
Francisco Colmenero ◽  
Jakub Plášil ◽  
Jiří Sejkora
Keyword(s):  
Mechanical Properties ◽  
Hydrogen Bonding ◽  
Diffraction Pattern ◽  
Crystal Structures ◽  
First Principles ◽  
X Ray Diffraction ◽  
Carbonate Minerals ◽  
X Ray ◽  
Uranyl Carbonate

The structure, hydrogen bonding, X-ray diffraction pattern and mechanical properties of six important uranyl carbonate minerals, roubaultite, fontanite, sharpite, widenmannite, grimselite and čejkaite, are determined using first principles methods.

Metal Phenoxyalkanoic Acid Interactions. XXV. The Crystal Structures of (2-Formyl-6-Methoxyphenoxy)Acetic Acid and Its Zinc(II) Complex and the Lithium, Zinc(II) and Cadmium(II) Complexes of (2-Chlorophenoxy)Acetic Acid

1987 ◽  
Vol 40 (7) ◽  
pp. 1147 ◽  
Author(s):  
EJ Oreilly ◽  
G Smith ◽  
CHL Kennard ◽  
TCW Mak
Keyword(s):  
Acetic Acid ◽  
Crystal Structures ◽  
Free Acid ◽  
Rotational Symmetry ◽  
Carboxyl Groups ◽  
X Ray Diffraction ◽  
X Ray ◽  
The Third ◽  
Planar Complex ◽  
Hydrogen Bonded

The crystal structures of (2-formyl-6-methoxyphenoxy)acetic acid (1), diaquabis [(2-formyl-6-methoxyphenoxy) acetato ]zinc(11) (2), tetraaquabis [(2-chlorophenoxy) acetato ]zinc(11) (3), triaquabis [(2-chlorophenoxy) acetato ]cadmium(11) dihydrate (4) and lithium (2-chloro- phenoxy )acetate 1.5 hydrate (5) have been determined by X-ray diffraction. The acid (1) forms centrosymmetric hydrogen-bonded cyclic dimers [O…0, 2.677(6) �] which are non-planar. Complex (2) is six-coordinate with two waters [Zn- Ow , 1.997(2) �] and four oxygens from two asymmetric bidentate carboxyl groups [Zn-O, 2.073, 2.381(2) �] completing a skew trapezoidal bipyramidal stereochemistry. Complex (5) is also six-coordinate but is octahedral, with two trans-related unidentate carboxyl oxygens [mean Zn-O, 2.134(9) �] and four waters [mean Zn-O, 2.081(9) �]. The seven-coordinate complex (4) has crystallographic twofold rotational symmetry relating two :symmetric bidentate acid ligands [ Cd -O, 2.26, 2 48(:) �] and two waters [ Cd -O, 2.34(2) �] while the third water lies on this axis [ Cd -O, 2.27(2) �]. In contrast to the monomers (2)-(4), complex (5) is polymeric with tetrahedral lithium coordinated to one water and three carboxylate oxygens [mean Li-0, 1.95(1) �]. The essential conformation of the free acid is retained in complexes (2), (3) and (4) but in (5), it is considerably changed.

Ethylenediammonium thiophene-2,5-dicarboxylate dihydrate, an acid–base complex with a three-dimensional hydrogen-bonding system

2006 ◽  
Vol 62 (7) ◽  
pp. o2951-o2952 ◽  
Author(s):  
Si-Min Wu ◽  
Ming Li ◽  
Jiang-Feng Xiang ◽  
Liang-Jie Yuan ◽  
Ju-Tang Sun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Water Molecules ◽  
Inversion Center ◽  
Acid Base ◽  
Special Position ◽  
Compound C ◽  
Bonding System ◽  
Hydrogen Bonding System

The crystal structure of the title compound, C2H10N2 2+·C6H2O4S2−·2H2O, is built of ethylenediammonium dications, occupying a special position on an inversion center, thiophene-2,5-dicarboxylate dianions, in a special position on the twofold axis, and water molecules in general positions. All residues are involved in an extensive hydrogen-bonding system, which links them into a three-dimensional supramolecular arrangement.

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