The crystal structure determination of the dinicotinamidium squarate salt, 2C(6)H(7)N(2)O(+).C(4)O(4)(2-), is reported, with the squarate dianion residing on an inversion centre and the unique cation in a general position. Salt formation occurs by donation of two H atoms from squaric acid to the nicotinamide base. The crystal packing is derived from three types of hydrogen bonding. The primary hydrogen bond involves a squarate anion O atom and an H atom of the protonated pyridine group of the nicotinamide, with an N.O distance of 2.5760 (13) A. The second hydrogen bond involves a second anion O atom and an amide H atom, with an N.O distance of 2.8374 (14) A. Thirdly, an intermolecular interaction between two coplanar nicotinamide moieties occurs between an amide O atom and a symmetry-related amide H atom, with an N1.O3 distance of 2.8911 (15) A. These hydrogen bonds are also responsible for the planarity of the nicotinamide moiety in the salt.
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http://dx.doi.org/10.1107/s0108270103025903 | DOI Listing |
J Phys Chem B
December 2024
Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States.
The cloud point temperatures of aqueous poly(-isopropylacrylamide) (PNIPAM) and poly(ethylene) oxide (PEO) solutions were measured from pH 1.0 to pH 13.0 at a constant ionic strength of 100 mM.
View Article and Find Full Text PDFCommun Chem
December 2024
Laboratory of Structural Chemistry and Biology, Institute of Chemistry, ELTE Eötvös Loránd University, Pázmány Péter sétány 1/A, 1117, Budapest, Hungary.
Under physiological conditions in peptides or proteins, the -AsnGly- motif autonomously rearranges within hours/days to β-Asp and α-Asp containing sequence, via succinimide intermedier. The formation of the succinimide is the rate-limiting step, with a strong pH and temperature dependence. We found that Arg(+) at the (n + 2) position (relative to Asn in the n position) favors isomerisation by forming a transition-state like structure, whereas Glu(-) disfavors isomerisation by adopting a β-turn like conformer.
View Article and Find Full Text PDFChem Sci
December 2024
Key Laboratory of Medicinal Chemistry for Natural Resource, Ministry of Education, Yunnan Key Laboratory of Research and Development for Natural Products, School of Pharmacy, Yunnan University Kunming 650500 P. R. China
Hydrogen atom transfer (HAT) processes provide an important strategy for selective C-H functionalization. Compared with the popularity of 1,5-HAT processes, however, net-1,2-HAT reactions have been reported less frequently. Herein, we report a unique visible-light-mediated net-1,2-HAT of amidyl radicals for the synthesis of β-amido ketone derivatives.
View Article and Find Full Text PDFDigit Discov
November 2024
Department of Chemistry, University of Utah Salt Lake City Utah 84112 USA
Data-driven reaction discovery and development is a growing field that relies on the use of molecular descriptors to capture key information about substrates, ligands, and targets. Broad adaptation of this strategy is hindered by the associated computational cost of descriptor calculation, especially when considering conformational flexibility. Descriptor libraries can be precomputed agnostic of application to reduce the computational burden of data-driven reaction development.
View Article and Find Full Text PDFInorg Chem
December 2024
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, 5230 Odense M, Denmark.
Pyridine-2-yl-sulfonyl-quinolin-8-yl-amide (psq) has produced the first sulfonamidato-bridged dicopper(I) complex, {Cu[κ-(μ-κ:κ-psq)]} containing the rhombic Cu(I)N core. The single crystal X-ray structure of this complex shows that two anionic psq ligands straddle the metal atoms via bridging sulfonamide N atoms to give a Cu···Cu distance of 2.9593(8) Å.
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