Acta Crystallographica Section E: Crystallographic Communications最新文献

In the crystal structure of the title chalcone derivative, C₃₀H₂₃NO₂, the mol-ecule adopts an s-cis conformation with respect to the C=O and C=C bonds. The tri-phenyl-amine moiety has a propeller-type shape, with dihedral angles between the mean planes of pairs of phenyl rings of 72.1 (6), 69.7 (1) and 65.6 (6)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming chains extending parallel to [010]. In addition, weak C-H⋯π inter-actions consolidate the crystal packing. One of the phenyl rings of the tri-phenyl-amine moiety is disordered over two sets of sites.

In the binuclear title complex, [La₂(C₂H₃O₂)₄(C₁₁H₁₀N₄)(H₂O)₄](NO₃)₂·0.5H₂O, the two lanthanum ions are nine coordinate in a distorted trigonal-prismatic geometry. Each La^III ion is bonded to three N atoms of the Schiff base, 1-(pyridin-2-yl)-2-(pyridin-2-yl-methyl-ene)hydrazine and is coordinated by one acetate group, which acts in η ²-bidentate mode and two acetate groups that act in μ ₂-mode between the two La^III ions. Two η ¹-water mol-ecules complete the coordination sphere. All bond lengths in the coordination environment of the La^III ion are slightly larger than those observed in the isostructural Nd^III and Sm^III complexes. The La^III⋯La^III distance is 4.6696 (6) Å. In the crystal, extensive O-H⋯O hydrogen-bonding inter-actions involving the coordinated water mol-ecules and the non-coordinating nitrate anions, as well as the oxygen atoms of the acetate groups, generate an overall three-dimensional supra-molecular network.

The crystal structure of luliconazole {LCZ; C₁₄H₉Cl₂N₃S₂; systematic name: (E)-[(4R)-4-(2,4-di-chloro-phen-yl)-1,3-di-thio-lan-2-yl-idene](1H-imidazol-1-yl)aceto-nitrile} is reported. In the mol-ecule of the title compound, the di-thiol-ane ring adopts an envelope conformation, while the di-chloro-phenyl ring exhibits disorder. In the crystal packing of luliconazole, only two inter-molecular C-H⋯N hydrogen bonds are observed. Hirshfeld surface analysis reveals that the most dominant contacts are H⋯N/N⋯H, H⋯Cl/Cl⋯H, H⋯H and C⋯H/H⋯C.

The title compound, [CdBr₂(C₆H₈N₂)] _n , was prepared by the reaction of cadmium bromide with 2,5-di-methyl-pyrazine in water. Its asymmetric unit consists of one Cd cation and one 2,5-di-methyl-pyrazine ligand that are located on a crystallographic mirror plane as well as one bromide anion that occupies a general position. The Cd cations are sixfold coordinated by four bromide anions and two 2,5-di-methyl-pyrazine ligands within slightly distorted trans-CdBr₄N₂ octa-hedra. The cations are linked into [100] chains via pairs of bridging bromide anions that are further connected into (001) layers by the bridging 2,5-di-methyl-pyrazine ligands. Powder X-ray diffraction (PXRD) shows that a pure crystalline phase has been obtained. Thermogravimetry coupled to differential thermoanalysis (TG-TDA) reveal that the 2,5-di-methyl-pyrazine ligands are removed in two separate steps leading to the formation of a compound with the composition (CdBr₂)₂(2,5-di-methyl-pyrazine) that decomposes into CdBr₂ upon further heating. PXRD measurements of the residue obtained after the first mass loss show that a new crystalline phase has been formed.

A novel coordination compound, [Co(L)₂(H₂O)₄], was synthesized from aqueous solutions of Co(NO₃)₂ and the ligand 2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acetic acid (HL, C₅H₆N₂O₂S₂). In the monoclinic crystals (space group P2₁/c), the cobalt(II) ion is located about a centre of symmetry and is octa-hedrally coordinated by two L^- anions in a monodentate fashion through carboxyl O atoms and by four water mol-ecules. A relatively strong hydrogen bond between one of the water mol-ecules and the non-coordinating carboxyl-ate O atom consolidates the conformation. In the crystal, inter-molecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the inter-molecular inter-actions are from H⋯H contacts and 20.8% are from N⋯H/H⋯N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.

The X-ray crystal structure of a multi-aromatic substituted 1,2,3-triazole is presented, which shows an extensive three-dimensional hydrogen-bonding network involving two water mol-ecules and two aceto-nitrile mol-ecules. The structure of 4-{[(4-{[1-({[(3,4-di-meth-oxy-phen-yl)meth-yl](3-acetamido-phen-yl)carbamo-yl}meth-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}-3-meth-oxy-phen-yl)meth-yl]amino}-benzoic acid-aceto-nitrile-water (1/2/2), C₃₇H₃₈N₆O₈·2C₂H₃N·2H₂O, features amine-linked aromatic groups that have a variety functionality including a carb-oxy-lic acid, an acetamido group, and meth-oxy ethers. All X-H groups, and seven out of ten heteroatoms with available lone-pair electrons, participate in hydrogen bonding, with the aid of dimer-bridging water mol-ecules and aceto-nitrile mol-ecules whose methyl groups form close contacts with oxygen atoms. The triazole itself is a dimer made using click chemistry from readily available and inexpensive starting materials and is a precursor to larger oligomers, as well as to compounds with a wide array of readily manipulated functionality.

In the title compound, C₂₀H₉F₂₁O₃, a central sp ³-hybridized carbon atom is decorated with three hepta-fluoro-2-meth-yloxy(cyclo-pent-1-ene) arms and a methyl group. The primary packing is determined by C-F⋯F-C inter-actions, forming [001] chains, which are consolidated via weaker C-F⋯F-C and C-H⋯F-C contacts. A Hirshfeld surface analysis was conducted to aid in the visualization of these various influences on the packing: this revealed that the largest contribution to the surface contacts arises from F⋯F inter-actions (53.5%), followed by F⋯H/H⋯F (34.5%) and F⋯C/C⋯F (7.1%).

The title compound is a germanium-based hybrid metal halide that represents a less-toxic alternative to more popular lead-based analogues in optoelectronic applications. {(2-IC₂H₄NH₃)₂[GeI₄]} _n is composed of infinite inorganic layers that are formed by [GeI₆]^4- octa-hedra connected in a corner-sharing manner with four equatorial I atoms. The organic (2-IC₂H₄NH₃)⁺ cations inter-leave the inorganic layers. There are two types of 2-iodo-ethyl-ammonium cations, with synclinal and anti-periplanar conformations. The organic cations inter-act with the inorganic layers through hydrogen bonds and I⋯I contacts. The crystal under investigation was twinned by a 180° rotation around [100].

The crystal structure of a highly loaded complex of silicalite-1 (SL-1) with eight mol-ecules of p-xylene per unit cell has been solved by single-crystal X-ray diffraction. In the crystal, four symmetrical Si₂₄O₄₈·2C₈H₁₀ subunits per unit cell are observed. The p-xylene mol-ecules sit at two different positions within the SL-1 channels. The first mol-ecule is located at the inter-section of the sinusoidal and straight channels, while the second guest mol-ecule is positioned in the center of the double ten-membered ring (10-MR) of the sinusoidal channel.

Two novel complexes, [Cu(T4)Cl₂] and [Zn(T4)Cl₂], were synthesized from 1,1'-[(3-fluoro-phen-yl)methyl-ene]bis-[3-(3-fluoro-phen-yl)imidazo[1,5-a]pyridine] (T4), and copper(II) and zinc(II) chloride, respectively. The structures of these complexes were confirmed using ESI-MS, IR and ¹H NMR spectra. The results reveal mononuclear structures in which the central metal atoms are coordinated by two N atoms from the imidazole rings and two Cl ligands. The structure of the CuT4 complex [systematic name: di-chlorido-{1,1'-[(3-fluoro-phen-yl)methyl-ene]bis-[3-(3-fluoro-phen-yl)imidazo[1,5-a]pyridine]-κ² N,N'}copper(II), [CuCl₂(C₃₃H₂₁F₃N₄)], was confirmed by single-crystal X-ray diffraction. The Cu^II atom adopts a distorted tetra-hedral coordination environment with an N₂Cl₂ coordination set. The predominant features of the crystal packing are C-H⋯F, C-H⋯π and C-F⋯π inter-actions. Biological evaluations demonstrated that both complexes exhibit enhanced anti-cancer activity compared to the free ligand, with IC₅₀ values ranging between 18.93 and 67.06 µM. Notably, the Cu^II complex displays excellent inhibitory activity against the MCF7 breast cancer cell line (IC₅₀ = 27.99 µM), approximately twice as effective as cisplatin. Conversely, the ZnT4 complex shows greater efficacy against Hep-G2 and A549 lung cancer cell lines, with IC₅₀ values between 18.93 and 24.83 µM. The results suggest that Cu^II and Zn^II complexes of T4 show potential as cancer treatment agents.