The title compound [systematic name: 5-(tri-fluoro-meth-yl)pyridine-2-carb-oxy-lic acid monohydrate], CHFNO·HO, is the acid hydrate of a pyridine with a carb-oxy-lic acid group and a tri-fluoro-methyl substituent situated to one another on the aromatic ring. The mol-ecule forms a centrosymmetric water-bridged hydrogen-bonding dimer with graph-set notation (12). Hydrogen-bonding distances of 2.5219 (11) and 2.8213 (11) Å are observed between the donor carb-oxy-lic acid and the bridging water acceptor, and the donor water and carbonyl oxygen acceptor, respectively. The dimers are further linked into a two-dimensional sheet two longer inter-molecular hydrogen-bonding inter-actions between the second hydrogen atom on the bridging water mol-ecule and both a pyridine nitro-gen atom and carbonyl oxygen with distances of 3.1769 (11) and 2.8455 (11) Å, respectively. The tri-fluoro-methyl groups extend out the faces of the sheet providing for F⋯F and C-H⋯F contacts between the sheets, completing the three-dimensional packing.
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http://dx.doi.org/10.1107/S2056989020013523 | DOI Listing |
Phys Chem Chem Phys
March 2024
Chemical Engineering Program, COPPE, Universidade Federal do Rio de Janeiro, Cidade Universitária, Rio de Janeiro, CP: 21941-914, Brazil.
Lignin is the main plant cell wall component responsible for recalcitrance in the process of lignocellulosic biomass conversion into biofuels. The recalcitrance and insolubility of lignin in different reaction media are due in part to the hydrogen bonds and π interactions that hold syringyl (S) and guaiacyl (G) units together and promote the formation of stable water-bridged dimeric complexes (WBDCs): S⋯G and S⋯S, in native lignin. The current understanding of how each type of interaction influences the stability of these complexes within lignin native cell walls is still limited.
View Article and Find Full Text PDFACS Omega
January 2024
Department of Physical Chemistry, Faculty of Chemistry and Technology, University of Split, Rud̵era Boškovića 35, HR-21000 Split, Croatia.
The 2D heterometallic sodium-palladium(II) coordination polymers with 2-halonicotinates [2-chloropyridine-3-carboxylate (2-chloronicotinate), 2-Clnic and 2-bromopyridine-3-carboxylate (2-bromonicotinate), 2-Brnic], {[Na(HO)(μ-HO)PdCl(μ-2-Clnic-')]} (), and {[Na(HO)(μ-HO)PdBr(μ-2-Brnic-')]·2HO} () were prepared in aqueous solutions under the presence of NaHCO, while palladium(II) monomers with the neutral 2-chloronicotinic and 2-bromonicotinic acid ligands, [PdCl(2-ClnicH-)]·2DMF () and [PdCl(2-BrnicH-)]·2DMF (), were prepared in DMF/water mixtures (DMF = ,'-dimethylformamide). The zigzag chains of water-bridged sodium ions are in turn bridged by [PdCl(2-Clnic)] moieties in or by [PdBr(2-Brnic)] moieties in , leading to the formation of the infinite 2D coordination networks of or . The DFT calculations showed the halosubstituents type (Cl Br) does not have an influence on the formation of either or isomers.
View Article and Find Full Text PDFJ Comput Chem
June 2023
Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, Uttar Pradesh, India, 208016.
The spike protein of SARS-CoV-2 exists in two major conformational states, namely the 'open' and 'closed' states which are also known as the 'up' and 'down' states, respectively. In its open state, the receptor binding domain (RBD) of the protein is exposed for binding with ACE2, whereas the spike RBD is inaccessible to ACE2 in the closed state of the protein. In the current work, we have performed all-atom microsecond simulations of the full-length trimeric spike protein solvated in explicit aqueous medium with an average system size of ~0.
View Article and Find Full Text PDFACS Omega
November 2022
Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri65409, United States.
The crystal structure of l-phenylalanyl l-phenylalanine (Phe-Phe, FF, a.k.a.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
November 2020
Department of Chemistry, Vassar College, Poughkeepsie, NY 12604, USA.
The title compound [systematic name: 5-(tri-fluoro-meth-yl)pyridine-2-carb-oxy-lic acid monohydrate], CHFNO·HO, is the acid hydrate of a pyridine with a carb-oxy-lic acid group and a tri-fluoro-methyl substituent situated to one another on the aromatic ring. The mol-ecule forms a centrosymmetric water-bridged hydrogen-bonding dimer with graph-set notation (12). Hydrogen-bonding distances of 2.
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