scholarly journals Crystal structures of salts and cocrystal of 1,3,5-triazine derivatives with thiophene carboxylic acid derivatives: an investigation on supramolecular interactions

2019 ◽  
Vol 1 (10) ◽  
Author(s):  
O. K. Prajina ◽  
P. T. Muthiah ◽  
F. Perdih
Keyword(s):  
Carboxylic Acid ◽  
Crystal Structures ◽  
Supramolecular Interactions ◽  
Triazine Derivatives

Synthesis of 3-(6-Azauracil-5-yl)anthranilic Acid and Its Application to the Preparation of Other 1,2,4-Triazine Derivatives

1996 ◽  
Vol 61 (6) ◽  
pp. 941-945 ◽  
Author(s):  
Jan Hlaváč ◽  
Jan Slouka
Keyword(s):  
Carboxylic Acid ◽  
Anthranilic Acid ◽  
Title Compound ◽  
Triazine Derivatives

The title compound was synthesized by alkaline recyclization of isatin-7-carboxylic acid semicarbazone and used for the preparation of 3-oxo-2,3-dihydro-5H-1,2,4-triazino[5,6-b]indol-6-carboxylic acid (8) and 3-oxo-2,3,4,6-tetrahydro-1,2,4-triazino[5,6-c]cinnoline-7-carboxylic acid (9).

Water-soluble copper(II) complexes with 4,5-dichloro-isothiazole-3-carboxylic acid and heterocyclic N-donor ligands: Synthesis, crystal structures, cytotoxicity, and DNA binding study

2020 ◽  
Vol 510 ◽  
pp. 119778 ◽  
Author(s):  
Julia A. Eremina ◽  
Elizaveta V. Lider ◽  
Taisiya S. Sukhikh ◽  
Lyubov S. Klyushova ◽  
Maria L. Perepechaeva ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Dna Binding ◽  
Crystal Structures ◽  
Water Soluble ◽  
Binding Study ◽  
Donor Ligands

scholarly journals Concomitant polymorphs of aryl-ether amine via catemer and dimer carboxylic acid supramolecular interactions and their effect on optical properties

2021 ◽  
Author(s):  
Mehboobali Pannipara ◽  
Abdullah G Al-Sehemi
Keyword(s):  
Optical Properties ◽  
Carboxylic Acid ◽  
Crystal Lattice ◽  
Functional Groups ◽  
Molecular Orbital ◽  
Acid Group ◽  
Supramolecular Interactions ◽  
Aryl Ether ◽  
Stability Calculation ◽  
The Stability

Abstract Carboxylic acid supramolecular synthon exhibited dimer or catemer motifs in the crystal lattice depend on the substituent and other functional groups present in the structure. In general, presence of other competing functional groups produced catemer motifs whereas unsubstituted acids showed dimer. In this manuscript, we have synthesized a new aryl ether amine-based Schiff base with carboxylic acid functionality ( 1 ) and demonstrated polymorphic structure via catemer ( 1a ) and dimer ( 1b ) motifs in the solid state. In both the structure, carboxylic acid group adopted different orientation in the crystal lattice. The different H-bonding lead to modulation of optical properties that was further supported highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) calculation. Further the stability calculation indicates that catemer structure was more stable by 8.54 kcal/mole relative to dimer motifs. In contrast, naphthyl group attached carboxylic acid structure did not show neither dimer nor catemer motifs in the crystal lattice as compared to diethylaminophenyl group, which confirm the presence of other substituent or competing functional groups strongly influence on the motifs of supramolecular interactions.

scholarly journals Crystal structures of 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(pentafluorophenyl)porphyrin as the chloroform monosolvate and tetrahydrofuran monosolvate

2020 ◽  
Vol 76 (2) ◽  
pp. 214-220
Author(s):  
Christopher J. Kingsbury ◽  
Keith J. Flanagan ◽  
Marc Kielmann ◽  
Brendan Twamley ◽  
Mathias O. Senge
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Van Der Waals ◽  
Supramolecular Interactions ◽  
Porphyrin Ring ◽  
Similar Conformation

The crystal structures of the title compounds, two solvates (CHCl3 and THF) of a symmetric and highly substituted porphyrin, C44H2Br8F20N4 or OBrTPFPP, are described. These structures each feature a non-planar porphyrin ring, exhibiting a similar conformation of the strained ring independent of solvent identity. These distorted porphyrins are able to form hydrogen bonds and sub-van der Waals halogen interactions with enclathrated solvent; supramolecular interactions of proximal macrocycles are additionally affected by solvent choice. The crystal studied for compound 1·CHCl3 was refined as an inversion twin. One pentafluorophenyl group was modelled as disordered over two sites [occupancy ratio = 0.462 (7):0.538 (7)]. The chloroform solvate was also modelled as disordered over two orientations [occupancy ratio = 0.882 (7): 0.118 (7).

Hydrogen Bonds in "Carboxyoximes": the Case of Bomane Derivatives

2000 ◽  
Vol 55 (8) ◽  
pp. 677-684 ◽  
Author(s):  
Maciej Kubicki ◽  
Teresa Borowiak ◽  
Wiesław Z. Antkowiak
Keyword(s):  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Carboxylic Acids ◽  
Supramolecular Structures ◽  
X Ray Diffraction ◽  
X Ray ◽  
Carboxylic Groups ◽  
Acid Function

Abstract The tendency of forming mixed carboxyl-to-oxime hydrogen bonds was tested on the series of bornane derivatives: one with the acid function only (bornane-2-endo-carboxylic acid), one with the oxime function (2,2′-diethylthiobomane-3-oxime), and one with both oxime and carboxylic functions (bornane-2-oxime-3-endo-carboxylic acid). The crystal structures of these compounds were determined by means of X-ray diffraction. In bornane-2-endo-carboxylic acid and 2,2′-diethylthiobornane-3-oxime 'homogenic' hydrogen bonds were found, and these hydrogen bonds close eight-and six-membered rings, respectively. By contrast, in bornane-2-oxime-3-endo-carboxylic acid 'heterogenic' hydrogen bonds between carboxylic and oxime bonds were found. This carboxylic-oxime, or 'carboxyoxime' system is almost always present in compounds which have both oxime and carboxylic groups; therefore it can be regarded as an element of supramolecular structures (synthon). The presence of such synthons can break the tendency of carboxylic acids and oximes towards crystallizing in centrosymmetric structures.

scholarly journals Crystal structures of two 6-(2-hydroxybenzoyl)-5H-thiazolo[3,2-a]pyrimidin-5-ones

2015 ◽  
Vol 71 (7) ◽  
pp. 766-771
Author(s):  
Ligia R. Gomes ◽  
John Nicolson Low ◽  
Fernando Cagide ◽  
Fernanda Borges
Keyword(s):  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Mechanism Of Formation ◽  
Π Stacking ◽  
Heterocyclic Moiety

The title compounds, 6-(2-hydroxybenzyl)-5H-thiazolo[3,2-a]pyrimidin-5-one, C13H8N2O3S, (1), and 6-(2-hydroxybenzyl)-3-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one, C14H10N2O3S, (2), were synthesized when a chromone-3-carboxylic acid, activated with (benzotriazol-1-yloxy)tripyrrolidinylphosphonium hexafluoridophosphate (PyBOP), was reacted with a primary heteromamine. Instead of the expected amidation, the unusual title thiazolopyrimidine-5-one derivatives were obtained serendipitously and a mechanism of formation is proposed. Both compounds present an intramolecular O—H...O hydrogen bond, which generates anS(6) ring. The dihedral angles between the heterocyclic moiety and the 2-hydroxybenzoyl ring are 55.22 (5) and 46.83 (6)° for (1) and (2), respectively. In the crystals, the molecules are linked by weak C—H...O hydrogen bonds and π–π stacking interactions.

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