Crystal structure of (E)-1-{[(3,5-dimethylphenyl)imino]methyl}naphthalen-2-ol

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence.The title compound, C19H17NO, has an E conformation about the N=C bond. The mol­ecule is relatively planar, with the benzene ring and naphthalene ring plane being inclined to one another by 4.28 (10)°. There is an intra­molecular O—H⋯N hydrogen bond generating an S(6) ring motif. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds, forming chains propagating along [100]. Within the chains there are π–π inter­actions involving the benzene ring and the naphthalene ring system of an adjacent mol­ecule [inter-centroid distance = 3.6405 (14) Å].We thank the Spanish Ministerio de Economía y Competitividad (MAT2013-40950-R and FPI grants: BES-2011-046948 to author MSMA) and the ERDF for financial support.Peer Reviewe

Synthesis and structural characterization of trans-bis[1,3-bis(methoxy- ethyl)-4,5-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichloro- palladium(II)

A Pd(II) complex of a new N-heterocyclic carbene (NHC) ligand with bulky substituents and functionalized methoxy-donor side arms has been synthesized and characterized by elemental analyses, 1H and 13C NMR, and IR spectroscopy. Molecular and crystal structures of the title complex have been determined by single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P21/c, with a = 15.927(2), b = 8.489(2), c = 20.309(5) Å, β = 99.213(2)°, Z = 2, Dx = 1.253 g cm-3. The palladium atom is situated on an inversion center. There are several weak intramolecular C-H⋯N/O interactions. © 2007 Verlag der Zeitschrift für Naturforschung

(E)-4-(1,3-Benzodioxol-5-yl)but-3-en-2-one

In the title compound, C11H10O3, the benzodioxole ring adopts a flattened [puckering parameters: q 2 = 0.107 (2) Å, ϕ2 = 160 (1)°] envelope conformation with the methylene C atom as the flap. The crystal packing features chains, parallel to the c axis, composed of dimers connected by weak C—H–O hydrogen bonds and extending in layers in the bc plane

Sonochemical synthesis, characterization, and effects of temperature, power ultrasound and reaction time on the morphological properties of two new nanostructured mercury(II) coordination supramolecule compounds

Two new mercury(II) coordination supramolecular compounds (CSCs) (1D and 0D), [Hg(L)(I)] (1) and [Hg(L')(SCN)]·2HO (2) (L = 2-amino-4-methylpyridine and L' = 2,6-pyridinedicarboxlic acid), have been synthesized under different experimental conditions. Micrometric crystals (bulk) or nano-sized materials have been obtained depending on using the branch tube method or sonochemical irradiation. All materials have been characterized by field emission scanning electron microscope (FESEM), scanning electron microscopy (SEM), powder X-ray diffraction (PXRD) and FT-IR spectroscopy. Single crystal X-ray analyses on compounds 1 and 2 show that Hg ions are 4-coordinated and 5-coordinated, respectively. Topological analysis shows that the compound 1 and 2 have 2C1, sql net. The thermal stability of compounds 1 and 2 in bulk and nano-size has been studied by thermal gravimetric (TG), differential thermal analyses (DTA) for 1 and differential scanning calorimetry (DSC) for 2, respectively. Also, by changing counter ions were obtained various structures 1 and 2 (1D and 0D, respectively). The role of different parameters like power of ultrasound irradiation, reaction time and temperature on the growth and morphology of the nano-structures are studied. Results suggest that increasing power ultrasound irradiation and temperature together with reducing reaction time and concentration of initial reagents leads to a decrease in particle size

Demografía y crecimiento primario durante la regeneración de tres especies de pino a lo largo de gradientes climáticos

13 páginas, 4 figuras y 3 tablasLa regeneración es un proceso crítico en la dinámica de los bosques, que presenta una marcada heterogeneidad temporal y espacial. En este trabajo se pretende avanzar en el conocimiento de las variables bióticas y abióticas que determinan a escala local la presencia, abundancia y crecimiento primario de plántulas de tres especies de pino: Pinus sylvestris, P. nigra y P. uncinata, y determinar el efecto relativo del clima. Para ello se muestrearon 216 parcelas distribuidas a lo largo de gradientes climáticos en siete localidades montañosas. Se censaron las plántulas recién emergidas y el resto de juveniles, y se midieron los crecimientos anuales. Los resultados mostraron diferencias significativas entre especies con efectos directos e indirectos del clima sobre la demografía y el estado de los juveniles. En las tres especies se apreció que la supervivencia de los juveniles aparecía desplazada hacia altitudes mayores respecto donde se producía el óptimo de la emergencia. Las relaciones locales de competencia y facilitación ejercieron efectos importantes sobre la regeneración de las tres especies, siendo éstos modulados por el clima.Ministerio Español de Innovación y Ciencia Consolider-Montes (CSD2008_00040), Los autores agradecen a toda la gente que hizo posible el trabajo de campo: R. Freire, B. Santamaría, J. Martínez, D. López, R. Ruíz-Puche, E. Molina, L. Ivorra, S. Martín, B. Ros y C. Boubekeur. También el apoyo estadístico de R. Manson.Proyecto europeo BACCARA (CE: FP7-226299, 7FP)Peer reviewe

A New Zn(II) Metal Hybrid Material of 5-Nitrobenzimidazolium Organic Cation (C7H6N3O2)2[ZnCl4]: Elaboration, Structure, Hirshfeld Surface, Spectroscopic, Molecular Docking Analysis, Electric and Dielectric Properties

The slow solvent evaporation approach was used to create a single crystal of (CHNO)[ZnCl] at room temperature. Our compound has been investigated by single-crystal XRD which declares that the complex crystallizes in the monoclinic crystallographic system with the P2/c as a space group. The molecular arrangement of the compound can be described by slightly distorted tetrahedral ZnCl anionic entities and 5-nitrobenzimidazolium as cations, linked together by different non-covalent interaction types (H-bonds, Cl…Cl, π…π and C–H…π). Hirshfeld’s surface study allows us to identify that the dominant contacts in the crystal building are H…Cl/Cl…H contacts (37.3%). FT-IR method was used to identify the different groups in (CHNO)[ZnCl]. Furthermore, impedance spectroscopy analysis in 393 ≤ T ≤ 438 K shows that the temperature dependence of DC conductivity follows Arrhenius’ law. The frequency–temperature dependence of AC conductivity for the studied sample shows one region (E = 2.75 eV). In order to determine modes of interactions of compound with double stranded DNA, molecular docking simulations were performed at molecular level

Synthesis, spectroscopic analysis, molecular docking, molecular dynamics simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione, a potential anti-proliferative agent

In Press.We report the synthesis, spectroscopic properties, and anti-proliferative efficacy of the adamantane-linked 1,2,4-triazole derivative 5-(adamantan-1-yl)-4-(3-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. Crystal packing and intermolecular interactions have been quantified using Hirshfeld surfaces and two-dimensional fingerprint plots. ADMET characteristics, bioavailability, and drug-likeness define the compound’s bioactivity. The gastrointestinal absorption is anticipated to be high, and the projected bioavailability score is 0.55. The topological polar surface area and iLOGP, XLOGP, WLOGP, and MLOGP lipophilicity parameters have been calculated to be 65.70 Å2, 3.24, 4.74, 5.05, and 4.07, respectively. To investigate 5A4ClT's EGFR inhibition and its use in the treatment of non-small cell lung cancer, Autodock Vina was used to dock it with the crystal structure of the EGFR kinase domain protein. The title chemical hydrophobically interacts with the receptor residues LEU718, VAL726, ALA743, GLU762, THR790, LEU792, MET793, GLY796, ARG841, ASN842, and LEU844 and forms hydrogen bonds with ASP855 and THR854 with an affinity of −8.3 kcal/mol. Toxicity end points and comparison with NSCLC drugs yielded promising findings. 120 ns molecular dynamics simulations confirmed the ligand’s dynamic stability in the target protein’s binding pocket. This research lays the groundwork for future in vivo investigations of 5A4ClT as a non-small cell lung cancer therapy.This research was funded by Princess Nourah bint Abdulrahman University Researchers Supporting Project No.(PNURSP2023R3), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.Peer reviewe

Synthesis, spectroscopic analysis, molecular docking, molecular dynamics simulation of 5-(Adamantan-1-yl)-4-(3-Chlorophenyl)-2,4-Dihydro-3H-1,2,4-Triazole-3-Thione, a potential anti-proliferative agent [Dataset]

We report the synthesis, spectroscopic properties, and anti-proliferative efficacy of the adamantane-linked 1,2,4-triazole derivative 5-(adamantan-1-yl)-4-(3-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. Crystal packing and intermolecular interactions have been quantified using Hirshfeld surfaces and two-dimensional fingerprint plots. ADMET characteristics, bioavailability, and drug-likeness define the compound’s bioactivity. The gastrointestinal absorption is anticipated to be high, and the projected bioavailability score is 0.55. The topological polar surface area and iLOGP, XLOGP, WLOGP, and MLOGP lipophilicity parameters have been calculated to be 65.70 Å2, 3.24, 4.74, 5.05, and 4.07, respectively. To investigate 5A4ClT's EGFR inhibition and its use in the treatment of non-small cell lung cancer, Autodock Vina was used to dock it with the crystal structure of the EGFR kinase domain protein. The title chemical hydrophobically interacts with the receptor residues LEU718, VAL726, ALA743, GLU762, THR790, LEU792, MET793, GLY796, ARG841, ASN842, and LEU844 and forms hydrogen bonds with ASP855 and THR854 with an affinity of −8.3 kcal/mol. Toxicity end points and comparison with NSCLC drugs yielded promising findings. 120 ns molecular dynamics simulations confirmed the ligand’s dynamic stability in the target protein’s binding pocket. This research lays the groundwork for future in vivo investigations of 5A4ClT as a non-small cell lung cancer therapy.This research was funded by Princess Nourah bint Abdulrahman University Researchers Supporting Project No. (PNURSP2023R3), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.Peer reviewe

Preparation of NZP-type Ca0.75+0.5xZr1.5Fe0.5(PO4)3-x(SiO4)x powders and ceramic, thermal expansion behavior

Ca0.75+0.5xZr1.5Fe0.5(PO4)3–x(SiO4)x (x = 0–0.5) solid solutions have been synthesized by a sol–gel process and characterized by X-ray diffraction, IR spectroscopy, and differential scanning calorimetry. As expected, the synthesized phosphatosilicates crystallize in a NaZr2(PO4)3-type structure (trigonal symmetry, sp. gr. R3c). The thermal expansion of the solid solutions has been studied by high-temperature Xray diffraction in the temperature range from 25 to 800°C. Their thermal expansion parameters have been calculated and analyzed as functions of composition. Highdensity ceramics based on the Ca0.875Zr1.5Fe0.5(PO4)2.75(SiO4)0.25 phosphatosilicate have been produced by spark plasma sintering and their structure and properties have been studied in detail.This work was supported by the Russian Science Foundation, project no. 16-13-10464: Advanced ceramic like mineral materials with improved and adjustable service characteristics: design, synthesis, study.Peer reviewe

Spark plasma sintering of ceramics based on solid solutions of Na1+2xZr2−xCox(PO4)3 phosphates: Thermal expansion and mechanical properties research

This article belongs to the Special Issue Ceramic Processing and Sintering.The structure, microstructure, coefficient of thermal expansion (CTE), and mechanical properties of Na1+2xZr2−xCox(PO4)3 ceramics (x = 0, 0.1, 0.2, 0.3, 0.4, 0.5) were studied. Na1+2xZr2−xCox(PO4)3 submicron powders with the NaZr2(PO4)3 structure (NZP, kosnarite type) were obtained by the solid-phase method. The starting reagents (NaNO3, ZrOCl2·8H2O, NH4H2PO4, CoCl2·6H2O, ethanol) were mixed with the addition of ethyl alcohol. The resulting mixtures were annealed at 600 °C (20 h) and 700 °C (20 h). The obtained phosphates crystallized in the expected structure of the NaZr2(PO4)3 type (trigonal system, space group R3̲ c). Thermal expansion of the powders was studied with high-temperature X-ray diffraction at temperatures ranging from 25 to 700 °C. CTEs were calculated, and their dependence on the cobalt content was analyzed. Na1+2xZr2−xCox(PO4)3 ceramics with high relative density (93.67–99.70%) were obtained by Spark Plasma Sintering (SPS). Ceramics poor in cobalt (x = 0.1) were found to have a high relative density (98.87%) and a uniform fine-grained microstructure with a grain size of 0.5–1 µm. Bigger cobalt content leads to a smaller relative density of ceramics. During the sintering of ceramics with high cobalt content, anomalous grain growth was observed. The powder compaction rate was shown to be determined by creep and diffusion intensity in the Na1+2xZr2−xCox(PO4)3 crystal lattice. SPS activation energy in ceramics increased as the cobalt content grew. The microhardness and fracture toughness of ceramics did not depend on their cobalt content.This research was funded by the Russian Science Foundation, grant number 21-13-00308. TEM investigations of the microstructure were carried out using the equipment of the Center Collective Use “Materials Science and Metallurgy” (National University of Science and Technology “MISIS”) with the financial support of the Ministry of Science and Higher Education of the Russian Federation (Grant number 075-15-2021-696).Peer reviewe