The asymmetric unit in the structure of the title compound, C25H22NO2 (+)·Br (-)·0.5CH2Cl2·0.5H2O, comprises two pseudosymmetry-related cations, two bromide anions, a di-chloro-methane molecule and a water mol-ecule of solvation. The two independent cations are conformationally similar with the comparative dihedral angles between the central pyridine ring and the three benzene substituent rings being 3.0 (2), 36.4 (1) and 24.2 (1)°, and 3.7 (2), 36.5 (1) and 24.8 (1)°, respectively. In the crystal, the cations, anions and water mol-ecules are linked through O-H⋯O and O-H⋯Br hydrogen bonds, forming an insular unit. Within the cations there are also intra-molecular N-H⋯O hydrogen bonds. Adjacent centrosymmetrically related aggregates are linked by π-π stacking inter-actions between the pyridine ring and a benzene ring in both cations [ring-centroid separations = 3.525 (3) and 3.668 (3) Å], forming chains extending across the ac diagonal. Voids between these chains are filled by dichloromethane molecules.
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http://dx.doi.org/10.1107/S2056989015021386 | DOI Listing |
J Mol Model
January 2025
School of Chemical and Environmental Engineering, China University of Mining and Technology-Beijing, Haidian District, Ding No.11 Xueyuan Road, Beijing, 100083, People's Republic of China.
Context: Understanding the structural characteristics of coal at the molecular level is fundamental for its effective utilization. To explore the molecular structure characteristic, the long-flame coal from Daliuta (DLT), coking coal from Yaoqiao (YQ), and anthracite from Taixi (TX) were investigated using various techniques such as elemental analysis, Fourier transform infrared spectroscopy, solid-state C nuclear magnetic resonance spectroscopy, and X-ray photoelectron spectroscopy. Based on the structural parameters, the coal molecular model was constructed and optimized.
View Article and Find Full Text PDFMolecules
January 2025
Department of Chemistry, Graduate School of Natural Science and Technology, Shimane University, 1060, Nishikawatsu, Matsue 690-8504, Shimane, Japan.
A series of luminescent bis-cyclometalated iridium complexes with 2,2':6',2″-terpyridine (tpy), [Ir()(tpy)]PF ( = 2-phenylpyridinate (ppy) for ; benzo[h]quinolinate (bzq) for ; 1-phenylisoquinolinate (piq) for ; and 2-phenylbenzothiazolate (pbt) for ), have been synthesized and structurally characterized. Single-crystal X-ray diffraction analyses reveal that the tpy ligands of - are coordinated to the iridium center in a bidentate fashion, and the uncoordinated pendant pyridine rings in the tpy ligands of - form intramolecular π-π stacking interactions with a phenyl moiety of ligands. In addition, the pendant pyridine ring in the tpy ligand of forms an intramolecular hydrogen bonding interaction, unlike in -.
View Article and Find Full Text PDFNanomaterials (Basel)
January 2025
Renewable Energy Laboratory, National Laboratory Astana, Nazarbayev University, Astana 010000, Kazakhstan.
Zwitterionic polymers have garnered significant attention for their distinctive properties, such as biocompatibility, antifouling capabilities, and resistance to protein adsorption, making them promising candidates for a wide range of applications, including drug delivery, oil production inhibitors, and water purification membranes. This study reports the synthesis and characterization of zwitterionic monomers and polymers through the modification of linear, vinyl, and aromatic heterocyclic functional groups via reaction with 1,3-propanesultone. Four zwitterionic polymers with varying molecular structures-ranging from linear to five and six membered ring systems-were synthesized: poly(sulfobetaine methacrylamide) (pSBMAm), poly(sulfobetaine-1-vinylimidazole) (pSB1VI), poly(sulfobetaine-2-vinylpyridine) (pSB2VP), and poly(sulfobetaine-4-vinylpyridine) (pSB4VP).
View Article and Find Full Text PDFPLoS One
January 2025
AIDS Clinical Center, National Center for Global Health and Medicine, Tokyo, Japan.
BICSTaR (BICtegravir Single Tablet Regimen) is an ongoing, observational cohort study assessing the virologic effectiveness and safety of bictegravir/emtricitabine/tenofovir alafenamide (B/F/TAF) in treatment-experienced (TE) and treatment-naïve (TN) people with HIV across 14 countries over 24 months. We present 12-month outcomes from participants in the BICSTaR Japan cohort. Retrospective and prospective data were pooled from people with HIV aged ≥20 years receiving B/F/TAF within routine clinical care in Japan.
View Article and Find Full Text PDFJ Med Microbiol
January 2025
Department of Infection and Immunology, Shanghai Public Health Clinical Center, Fudan University, Shanghai, PR China.
Lamivudine plus dolutegravir (3TC/DTG) and bictegravir/emtricitabine/tenofovir alafenamide (B/F/TAF) regimens are commonly used as first-line treatments for people living with human immunodeficiency virus (HIV) (PLWH) worldwide. There are limited comparative data on the antiviral activity and safety between these regimens in ART-naive PLWH, particularly in China, where the 3TC/DTG regimen was integrated into first-line therapy in 2021 and gained broader adoption after its inclusion in the National Health Insurance in 2022. This study aims to provide real-world evidence comparing the 3TC/DTG regimen to the B/F/TAF regimen in ART-naive PLWH in China.
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