The asymmetric unit of title compound, C(11)H(14)N(2)O(4), consists of two crystallographically independent mol-ecules (A and B). In each, intra-molecular N-H⋯O hydrogen bonds generate S(6) ring motifs. The mean plane of the nitro group forms dihedral angles of 4.5 (3) and 0.5 (3)° with the benzene ring in mol-ecules A and B, respectively. In mol-ecule A, there is disorder of the butyl-amino group which corresponds to an approximate 180° rotation about the N-C(H) bond, forming two sites with refined occupancies of 0.722 (6) and 0.278 (6). Mol-ecule B is similarly disordered but in addition there is further rotational disorder about the C(H)-C(H(2)) bond giving a ratio of occupancies for three components of 0.42:0.35:0.23. In the crystal structure, inter-molecular O-H⋯O hydrogen bonds link mol-ecules into centrosymmetric dimers generating R(2) (2)(8) ring motifs. The crystal structure is also stabilized by weak inter-molecular C-H⋯O inter-actions.
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http://dx.doi.org/10.1107/S1600536809021655 | DOI Listing |
PLoS One
January 2025
Department of Dravyaguna, Institute of Medical Sciences, Banaras Hindu University, Varanasi, India.
Cyclin-dependent kinases 4 and 6 (CDK4/6) are crucial regulators of cell cycle progression and represent important therapeutic targets in breast cancer. This study employs a comprehensive computational approach to identify novel CDK4/6 inhibitors from marine natural products. We utilized structure-based virtual screening of the CMNPD database and MNP library, followed by rigorous filtering based on drug-likeness criteria, PAINS filter, ADME properties, and toxicity profiles.
View Article and Find Full Text PDFEnviron Sci Technol
January 2025
Section of Sanitary Engineering, Department of Water Management, Faculty of Civil Engineering and Geosciences, Delft University of Technology, Stevinweg 1, 2628 CN Delft, The Netherlands.
Photochemical weathering and eco-corona formation through natural organic matter (NOM) adsorption play vital roles in the aggregation tendencies of nanoplastics (NPs) in aquatic environments. However, it remains unclear how photochemical weathering alters the adsorption patterns of NOM and the conformation of the eco-corona, subsequently affecting the aggregation tendencies of NPs. This study examined the effect of Suwannee River NOM adsorption on the aggregation kinetics of pristine and photoaged polystyrene (PS) NPs in monovalent electrolyte solutions.
View Article and Find Full Text PDFJ Mater Chem B
January 2025
School of Pharmacy, Queen's University Belfast, Belfast BT9 7AF, UK.
This study explores the formulation and characterization of poly(vinyl alcohol) (PVA)-based composite hydrogels synthesized through solid-state crosslinking. Comprehensive assessments were conducted on their physicochemical properties, leachables, and immunogenicity. Swelling experiments demonstrated that the incorporation of poly(vinylpyrrolidone) (PVP) enhanced water retention, while chitosan had a minimal effect on swelling behavior.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Synchrotron Soleil, L'Orme des Merisiers, St. Aubin BP48, F-91192 Gif sur Yvette, France.
(1,2)--Aminoindanol and (1,2)--aminoindanol, denoted as -AI and -AI, are diastereoisomer aromatic aminoalcohols differing by the presence of a weak intramolecular hydrogen bond in -AI, which is absent in -AI. They also differ by the number of conformers under supersonic jet conditions, one for -AI and two for -AI. One-photon and resonance-enhanced two-photon photoelectron circular dichroism (PECD) spectra are obtained for the two molecules.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
Defluorination reactions are increasingly vital due to the extensive use of organofluorine compounds with robust carbon-fluorine (C-F) bonds; particularly, the efficient defluorination of widespread and persistent per- and polyfluoroalkyl substances under mild conditions is crucial due to their accumulation in the environment and human body. Herein, we demonstrate that surface-modified silicate of pronounced proton affinity can confine active hydrogen (•H) onto nanoscale zerovalent iron (nZVI) by withdrawing electrons from nZVI to react with bound protons, generating confined active hydrogen (•H) for efficient defluorination under ambient conditions. The exposed silicon cation (Si) of silicate functions as a Lewis acid site to activate the C-F bond by forming Si.
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