The synthesised complex [OsBr2(CO)2(PBz3)2], crystallises in the monoclinic, space group C2/c (no. 15), a = 23.3375(14) Å, b = 18.3044(10) Å, c = 9.4310(6) Å, α = γ = 90°, β = 98.962(2)°, V = 3979.5(4) Å3, Z = 4. The bulky PBz3 ligand imposes a significant steric effect on the metal centre, as reflected by a buried volume of 24.0% in the title compound, with a cone angle of 213.51˚.
The ongoing investigation of a copper (II) complexes has led to the development of novel hydrogen-bonded metal–organic frameworks (HBMOFs). In the present work, a copper (II) pyridine dicarboxylic acid, Cu(HPDCA)2(H2O)2, is reacted with phenethylamine to yield a lamellar framework featuring an octahedral geometry across the copper (II) center. The incorporation of phenethylamine results in an extended interlayer separation relative to previously reported HBMOFs. This layered architecture is capable of accomodating a range of guest molecules, including both alkyl and benzyl alcohols. Herein, we report the structutal characterizations of four guest-included hydrogen-bonded frameworks, compared against the corresponding guest-free framework: (1) [phenethylammonium]2Cu(PDCA)2(H2O)2, (2) [phenethylammonium]2Cu(PDCA)2(H2O)2·(1-pentanol), (3) [phenethylammonium]2Cu(PDCA)2(H2O)2·(1-hexanol), (4) [phenethylammonium]2Cu(PDCA)2(H2O)2·(benzyl alcohol), (5) [phenethylammonium]2Cu(PDCA)2(H2O)2·(4-chlorobenzylalcohol).
Lamellar Hydrogen-Bonded Metal-Organic Framework (HBMOF)
Chromene-based spiroketals are valuable structural motifs in medicinal and synthetic organic chemistry; however, their reported syntheses typically require multi-step routes and harsh reaction conditions. In this work, a simple, efficient, and cost-effective one-pot method for the synthesis of ethyl 2,2′-spirobi[chromene]-3-carboxylate is presented. The compound was obtained via the acid-catalyzed condensation of salicylaldehyde with ethyl acetoacetate in methanol using only a few drops of H2SO4, affording the spiroketal framework in a single step under mild conditions. Structural elucidation was performed using comprehensive spectroscopic techniques, including FTIR, HR-MS, and 1D/2D NMR analyses. Given the novelty of the compound, detailed 2D NMR (HSQC, HMBC, and COSY) studies were carried out to unambiguously assign proton and carbon resonances within the spiro-linked chromene units. The molecular structure was further confirmed by single-crystal X-ray diffraction, providing definitive evidence of the spiro-fused architecture. Elemental analysis supported the purity and composition of the synthesized product. This streamlined synthetic strategy offers an attractive alternative to conventional routes and may provide a useful platform for the development of new chromene-based spiroketal derivatives.
Hybrid organic-inorganic metal halide materials attract attention due to their potential optoelectronic applications. In this report, we undertook the follow-up characterization of the hybrid material (C2H5NH3)2[SbBr5]. Crystallographic characterization showed that this compound consists of corner-sharing SbBr6 octahedra, which form zig-zag chains that are separated by the organic molecules. We found that, unlike in the previous study, the organic molecules do not exhibit an apparent disorder. Infrared (IR) and Raman spectroscopy confirm the composition of this compound. To further explore the material’s properties, we prepared two samples with and without Te. UV-Vis spectroscopy showed the bandgap of the material changed by approximately 0.30 eV upon tellurium incorporation. To elaborate on this effect, we performed DFT calculations for both the doped and undoped chemical systems. These calculations agreed well with our experimental observations and support the notion that tellurium causes a bandgap reduction in (C2H5NH3)2[SbBr5].
The crystal structure of (C2H5NH3)2[SbBr5] was re-evaluated, and the spectral characterization of this compound was made.
Treatment of hydroquinone and Ph2P(O)Cl in the presence of triethylamine as HCl scavenger afforded a diphosphoryl ligand 1,4-[Ph2P(O)O]2C6H4 (L). Treatment of L with calcium chloride in mixed THF/H2O solution led to isolation of a 1D chain-like alkaline earth metal calcium polymeric complex [Ph2P(O)OCaCl(H2O)4]n (1). Complex 1 was characterized by IR, UV-Vis spectroscopies and single crystal X-ray diffraction. In the molecular structure of complex 1, the Ca centers are joined by the Ph2P(O)O− fragment hydrolyzed from L as well as the non-coordinating water molecules. Covalent bonds make contribution to interconnect the molecules and intermolecular hydrogen bonds further stabilize the structure, thus forming a 1D chain polymer.
Two mixed‑ligand CoII-based compounds, {[Co(QABS)2(4,4′-bipy)]·2EtOH}n (1) and [Co(QABS)2(2,2′-bipy)]·H2O (2), were synthesized from cobalt(II) nitrate and N‑2‑quinoxaline‑4‑aminobenzenesulfonamide (QABS) in the presence of the bidentate co‑ligands 4,4′‑bipyridine (4,4′-bipy) and 2,2′‑bipyridine (2,2′-bipy), respectively, featuring distinct coordination modes. Single‑crystal X‑ray diffraction (SC-XRD) reveals that compound 1 forms a one‑dimensional (1D) coordination chain, whereas compound 2 features a discrete mononuclear structure, demonstrating that the auxiliary ligand significantly influences the coordination assembly. Spectroscopic, thermal, and electrochemical analyses confirm their stability and redox responsiveness. Both compounds 1 and 2 exhibit catalytic activity for the oxidation of benzoin to benzil, highlighting the potential of QABS‑based Co(II) architectures as multifunctional coordination materials with tunable structural and catalytic properties.
Here, synthesis and characterization of cyanopyridine derivative have been carried out for intermolecular interactions analysis and its application for insilico anti-inflammtory activity. The intermolecular interactions analysis has been carried out by X-ray crystallography, noncovalent interactions calculation (NCI), Hirshfeld surface analysis and QTAIM calculation. Further, we have also done molecular docking for anti-inflammatory activities.
Graphical Abstract
The crystal structures of two fluorine containing heterocyclic isostructural compounds are described by single crystal X-ray diffraction technique. The crystal structures (I) and (II) are identical in all aspects except the presence of fluorine atom occupying the para and meta position of the phenyl and benzyl rings. In spite of the positional change of the fluorine atom, the structures are isomorphous in nature and they are featured by C–H…O, C–H…F, C–H…N hydrogen bonding and π…π interactions. Hirshfeld surface analysis of the structures are presented and discussed. The quantum chemical calculations (DFT) performed at B3LYP level with the two different basis sets 6-31G and 6-311++G(d,p) were compared with the experimentally (XRD) determined crystal structure. Molecular docking studies explore the biological activity of the reported structures.
Ten unexpected organic compounds from the variety of preparations of cyanoximes were isolated and then identified using only single crystal X-ray analysis due to scarcity of those side products. Intended and targeted cyanoximes were obtained as well, but other compounds being evident products of unwanted and unintended side reactions were found during chemical syntheses. Cyanoximes demonstrate a wide range of biological activity and are now currently developed as novel cytotoxic and antimicrobial agents. The knowledge of structures and ways of formation of side products becomes of critical importance. Tentative mechanisms of formation of these undesired compounds are provided. Crystal structures of all ten identified products of side reactions of syntheses of cyanoximes using the Meyer reaction are presented and discussed in this work.
Ten unexpected organic compounds from different preparations of cyanoximes were isolated and identified using single crystal X-ray analysis.
The synthesised complex dichlorido(η6-p-cymene)(triphenylstibine)ruthenium(II), crystallises as a dichloromethane solvate in the triclinic space group P(:stackrel{-}{1}), with a = 11.2072(7) Å, b = 13.3092(9) Å, c = 19.2307(13) Å, α = 91.776(2)°, β = 106.364(2)°, γ = 91.230(2)° and Z = 4. The bulky SbPh3 ligand imposes a significant steric effect on the metal centre, as reflected by a buried volume of 24.6% in the title compound. In silico ADMET predictions suggest that the complex may act as an antagonist at cannabinoid receptors CB1 and CB2.
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