In the title compound, C(15)H(21)N(2)O(4), the imidazoline ring displays a twisted conformation. The dihedral angle between the mean plane of the imidazoline ring and the benzene ring is 33.50 (12)°. In the crystal, mol-ecules are connected by O-H⋯O hydrogen bonds, forming a zigzag chain along the c axis. The chains are linked by C-H⋯O and C-H⋯π inter-actions.
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http://dx.doi.org/10.1107/S160053681104815X | DOI Listing |
Int J Mol Sci
October 2024
Department of Chemical Technology of Drugs, Faculty of Pharmacy, Medical University of Gdansk, Gen. J. Hallera 107, 80-416 Gdańsk, Poland.
A novel hybrid compound-2-(4,5-dihydro-1-imidazol-2-yl)phthalazin-1(2)-imine () was synthesized and converted into di-substituted sulfonamide derivatives - and phthalazine ring opening products-hydrazonomethylbenzonitriles -. The newly prepared compounds were characterized using elemental analyses, IR and NMR spectroscopy, as well as mass spectrometry. Single crystal X-ray diffraction data were collected for the representative compounds , , , , and .
View Article and Find Full Text PDFData Brief
December 2024
College of General Education, Kookmin University, Seoul 02707, Republic of Korea.
The monomeric red fluorescent protein DsRed (mDsRed) is an optical probe widely used in multicolor applications in flow cytometry and fluorescence microscopy. Although the crystal structure of monomeric DsRed has been determined, its molecular dynamics have not been fully elucidated. To better understand its molecular flexibility, the crystal structure of mDsRed was recently determined, and its structure and temperature factors were analyzed.
View Article and Find Full Text PDFJ Am Chem Soc
September 2024
Shanghai Key Laboratory of Crime Scene Evidence, Shanghai Research Institute of Criminal Science and Technology, 1188 Wanrong Road, Shanghai 200072, People's Republic of China.
Herein, we report the first example of a highly enantioselective alkylative aziridine ring opening. Under the catalysis of a chiral nickel/pyridine-imidazoline complex, asymmetric C(sp)-C(sp) cross-electrophile coupling between racemic -sulfonyl styrenyl aziridines and readily available primary alkyl bromides furnishes a variety of highly enantioenriched phenethylamine derivatives with complete regiocontrol and good functional group tolerance. Preliminary mechanistic studies support a reaction pathway consisting of regioselective iodolysis of aziridines and subsequent enantioconvergent coupling of the generated β-amino benzyl iodides with alkyl bromides.
View Article and Find Full Text PDFChem Asian J
June 2024
Laboratory of Analytical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771, Athens, Greece.
The pincer complexes [NiBr(CNC)]Br (4), [CrBr(CNC)] (5 a) and [CrBrCl(CNC)] (5 b), where CNC=3,3'-(pyridine-2,6-diyl)bis(1-mesityl-3,4,5,6-tetrahydropyrimidin-2-ylidene), were obtained from the novel ligand CNC, generated in situ from the precursor (CHNCH)Br and [NiBr(PPh)] or from [Cr{N(SiMe)}(THF)] and (CHNCH)Br by aminolysis, respectively. The tetrahedrally distorted square planar (τ≅0.30) geometry and the singlet ground state of Ni in 4 were attributed to steric constraints of the CNC backbone.
View Article and Find Full Text PDFMolecules
February 2024
National Engineering Research Center for Strategic Drugs, Beijing Institute of Pharmacology and Toxicology, Beijing 100850, China.
The α adrenergic receptor (α-AR) serves as a critical molecular target for sedatives and analgesics. However, α-AR ligands with an imidazole ring also interact with an imidazoline receptor as well as other proteins and lead to undesirable effects, motivating us to develop more novel scaffold α-AR ligands. For this purpose, we employed an ensemble-based ligand discovery strategy, integrating long-term molecular dynamics (MD) simulations and virtual screening, to identify new potential α-AR agonists with novel scaffold.
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