Journal of Chemical Crystallography最新文献

Two mixed‑ligand Co^II-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.

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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.

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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.

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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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Three new 2,6-dimethylanilinium salts of 2-naphthalenesulfonate, 2-chloro-4-nitrobenzoate, and hydrogen dibenzoyl-L-tartarate were acquired by mixing the respective components at room temperature (RT). All isolated as the single-crystals by the slow solvent volatilization technique. The characterization was conducted through the single crystal X-ray diffraction, IR and elemental analysis (EA), their melting points were also gauged. The synthons in the salts were illucidated. Significant non-covalent interactions were calculated by means of the Hirshfeld surface analysis for understanding the noncovalent interactions which stabilized the crystal packings. Compound 1 adopts the monoclinic, space group P2₁/c, with a = 13.5040(14) Å, b = 5.8541(6) Å, c = 22.450(2) Å, β = 106.021(3)°, V = 1705.8(3) ų, Z = 4. Compound 2 belongs to the triclinic, space group Pī, with a = 7.1123(7) Å, b = 8.3750(8) Å, c = 13.6298(11) Å, α = 95.6350(10)°, β = 99.354(2)°, γ = 97.6250(10)°, V = 788.01(13) ų, Z = 2. Compound 3 crystallizes in the monoclinic, space group P 2₁, with a = 7.8923(8) Å, b = 24.818(3) Å, c = 13.2206(16) Å, β = 104.727(3)°, V = 2504.5(5) ų, Z = 4. For 3 only one carboxyl was ionized to get the hydrogen carboxylate salt, different from 1–2. All supramolecular architectures of 1–3 involve the N–H···O hydrogen bonds. The other noncovalent interactions (CH₃-CH/CH-CH, CH₃-O/CH-O, CH₃···Cl, CH₃-π, O-π and O-C) in the crystal packings were also ascertained. These weak interactions combined, the salts displayed 2D-3D framework structures.

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The crystal structures of 3 salts assembled by dma, 2-naphthalenesulfonic acid, 2-chloro-4-nitrobenzoic acid, and dibenzoyl-L-tartaric acid are chiefly stabilized through the traditional Hbonds in combination with the CH3-CH/CH-CH, CH3-O/CH-O, CH3-S, CH3···Cl, CH3-π, O-π and O-C contacts, building the ultimate 2D-3D appearances.

Reported here is a new series of guest-free and guest-filled frameworks with charge-assisted hydrogen bonds between anionic metal complexes and cationic organic moieties. The latter are the tri-protonated 2,4,6-Tris(4-pyridyl)-1,3,5-triazinium (H₃4tpt)³⁺ or 2,4,6-Tris(3-pyridyl)-1,3,5-triazine (H₃3tpt)³⁺ trications while the metal complex is the trianionic [Fe(ox)₃]³⁻. The aryl derivatives 4-methoxyphenol (mp), 1,5-dihydroxynaphthalene (dhn), 2-naphthol, and methyl-4-aminobenzoate (mab) were used as guests the framework. In addition to van der Waals interactions with the host framework, these aromatic guest molecules exhibit also donor–acceptor interactions with the aromatic trigonal-planar triazinium-based linkers. The general formula of the guest-filled frameworks is [tpt][Fe(ox)₃]·m[guest]·n[solvent] with m reaching 3 in some of the compounds. The fact that guest-filled frameworks can be prepared with both (H₃4tpt)³⁺ and (H₃3tpt)³⁺ demonstrates the flexibility of these soft frameworks where the nitrogen position in the pyridyl groups does not affect their capability to include guests.

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Flexible empty and guest filled hydrogen bonded frameworks of tricationic triazinium linkers and trianinonic [Fe(ox)³]³⁻ nodeswere reported. The donor-acceptor and van der Waals interaction between the triangular triazinium linkers and guest molecules was confirmed by single crystal structure and spectroscopic methods.

The chiral Boranil dye (LB(O)-Br) exhibits polymorphism forming two distinctly different structures in the solid state. Polymorph I crystallises in the space group I4₁/a and exhibits C-H‧‧‧O and C-H‧‧‧Br interactions to produce a columnar structure with 3D connectivity. Polymorph II crystallises in P2₁/c and, in addition to C-H‧‧‧O contacts, forms Br‧‧‧O halogen bonds and edge-to-face π-interactions to give a 2D layered structure. Given the propensity of these compounds to fluoresce in the crystalline state, polymorphism of these structures is an important factor to consider when designing dyes of this kind for solid-state applications.

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An overlay highlights the areas of the title molecule and its analogue that vary most in terms of conformation.

The current investigation presents two new crystal structures of organotin complexes, R₂SnCl₂ (1) and [R₂Sn(µ-S)]₂ (2), where R is 2-acetamido-5-methyl phenyl. This research aims to integrate O → Sn intramolecular coordination via an unexplored functionalization on organotin center. The complexes are crystallized in a triclinic system, specifically within the P-1 space group. The asymmetric unit of complex 2 is comprised of two identical R₂SnS units. The Sn center in both complexes displays a distorted octahedral geometry. The observed elongation of the Sn–O bond upon complexation indicates weaker intramolecular coordination in 2 (2.59 Å) compared to 1 (2.22 Å). Complex 2 exhibits various intermolecular interactions including N–H···O and N–H···S in their supramolecular assembly. Hirshfeld surface is generated for complex 2 to study the reactive surfaces of the complex. 2D fingerprint plots revealed the major contributions in crystal packing of 2 are C···C (0.2%), C···H/H···C (20.2%), O···H/H···O (10.6%), S···H/H···S (6.1%), and N···H/H···N (3.2%).

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Crystal Structures of Two Diorganotin Complexes Are presented, Including a New Diorganotin Sulfide [R₂Sn(µ-S)]₂ Exploiting O→Sn Intramolecular Coordination Arising from 2-acetamido-5-methylphenyl group. Hirshfeld Surface Analysis Reveals Key Supramolecular interactions, Providing Deeper Insight into Intramolecular Coordination in Organotin Systems