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

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 [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

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

Impact of opioid-free analgesia on pain severity and patient satisfaction after discharge from surgery: multispecialty, prospective cohort study in 25 countries

Background: Balancing opioid stewardship and the need for adequate analgesia following discharge after surgery is challenging. This study aimed to compare the outcomes for patients discharged with opioid versus opioid-free analgesia after common surgical procedures.Methods: This international, multicentre, prospective cohort study collected data from patients undergoing common acute and elective general surgical, urological, gynaecological, and orthopaedic procedures. The primary outcomes were patient-reported time in severe pain measured on a numerical analogue scale from 0 to 100% and patient-reported satisfaction with pain relief during the first week following discharge. Data were collected by in-hospital chart review and patient telephone interview 1 week after discharge.Results: The study recruited 4273 patients from 144 centres in 25 countries; 1311 patients (30.7%) were prescribed opioid analgesia at discharge. Patients reported being in severe pain for 10 (i.q.r. 1-30)% of the first week after discharge and rated satisfaction with analgesia as 90 (i.q.r. 80-100) of 100. After adjustment for confounders, opioid analgesia on discharge was independently associated with increased pain severity (risk ratio 1.52, 95% c.i. 1.31 to 1.76; P < 0.001) and re-presentation to healthcare providers owing to side-effects of medication (OR 2.38, 95% c.i. 1.36 to 4.17; P = 0.004), but not with satisfaction with analgesia (beta coefficient 0.92, 95% c.i. -1.52 to 3.36; P = 0.468) compared with opioid-free analgesia. Although opioid prescribing varied greatly between high-income and low- and middle-income countries, patient-reported outcomes did not.Conclusion: Opioid analgesia prescription on surgical discharge is associated with a higher risk of re-presentation owing to side-effects of medication and increased patient-reported pain, but not with changes in patient-reported satisfaction. Opioid-free discharge analgesia should be adopted routinely

Synthesis and molecular structure of a new metal-organic complex based on Zn(II) and quinoline, a precursor for fabrication of ZnO nanoparticles applicable in the photocatalytic reactions

A novel zinc-based pseudohalide metal–organic complex formulated as [Zn(NCS)4].2(C9H8N) (1) (C9H7N = quinoline) has been synthesized by a sonochemical process. The structure of 1 has been characterized by elemental analysis, atomic absorption spectroscopy (AAS), Fourier-transform infrared spectroscopy (FT-IR), thermal gravimetric analysis (TGA), differential thermal analysis (DTA) and single-crystal X-ray diffraction (SC-XRD). Complex 1 crystallizes in a monoclinic system, space group P21/c with unit cell parameters a = 8.5406(6) Å, b = 35.6706(17) Å, c = 8.6418(6) Å, and β = 107.093(7)º. Its structure consists of a tetrahedral [Zn(NCS)4] complex and two molecules of quinoline. In the crystal lattice of complex 1, the [Zn(NCS)4]2- complex anion is stacked in hexagonal-like columns forming 2D layers, each column includes an organic chain formed from one of [C9H8N]+ organic cations where the other cation separates between layers. The hydrogen bonds and some weak interactions are responsible for linking and strengthening the whole structure. Magnetic measurements revealed that complex 1 is a weak ferromagnet at room temperature. Nanoparticles of ZnO have been successfully synthesized by thermal decomposition of 1 and characterized by FT-IR spectroscopy, powder X-ray diffraction (PXRD), scanning electron microscopy (SEM) and Brunauer–Emmett–Teller N2 adsorption-desorption analysis. The photocatalytic activity of commercial ZnO and as-obtained ZnO was investigated for degradation of methyl orange (MO) and Bisphenol A (BPA) under UV irradiation. The results revealed that the synthetic ZnO had higher catalytic activity than the commercial ZnO and the highest degradation occurs at pH = 4 and pH = 8 for MO and BPA, respectively.The financial support from University of Zabol (Grant No-9618-39), Spanish Ministerio de Economía y Competitividad (MAT2016-78155-C2-1-R and FPI grant BES-2011-046948 to MSM.A.), Gobierno del Principado de Asturias (GRUPIN-IDI/2018/170) are acknowledged

Crystal structure, phase transitions, dielectric and vibrational studies and photoluminescence properties of a new iron fluoride based on bipyridine

The new iron-fluoride, based on bipyridine formulated as FeF3(2,2′-bpy) (2,2′-bpy = 2,2′-bipyridine), was obtained by hydrothermal synthesis. The crystalline structure was characterized by single crystal X-Ray diffraction data analysis. It crystallizes in monoclinic space group Cc, with a = 14.030(4) Å, b = 9.487(3) Å, c = 7.650(2) Å and β = 103.287(3)º. Moreover, it exhibits three-dimensional organic-inorganic network, resulting from the association of [FeF4N2]∞ chains pertaining to corner sharing FeF4N2 octahedra extending along with the c-axis linked through weak C–H...F hydrogen bonds. The thermal analysis (TG, SDTA and DSC) of the title compound reveals the presence of the phase transitions at high temperature. In order to shed light on the electrical conductivity and dielectric properties of the title compound, we carried out, in the frequency range 200 to 2E5 Hz, impedance spectroscopy technique, in the temperature range 310–380K. The conductivity relaxation parameters of some H+ conducting in the FeF3(2,2′-bpy) material were determined from an analysis pertaining to electric conductivity data. Transport properties in this material appear due to proton hopping mechanism. Finally, the optical properties were evaluated by photoluminescence spectroscopy.We acknowledge financial support from the Ministry of Higher Education and Scientific Research of Tunisia and Spanish Ministerio de Economía y Competitividad (MAT2016–78155-C2-1-R and FPI grant BES-2011–046948 to MSM.A.)

Impact of Co2+ substitution on microstructural evolution and magnetic properties of zinc ferrite nanoparticles synthesized by precipitation and hydrothermal-joint method

Resumen del póster presentado al 25th Congress of the International Union of Crystallography (IUCr), celebrado en Praga (Rep. Checa) del 14 al 22 de agosto de 2021.The microstructural characterization of spinel-ferrites has been long discussed in the literature. Such interests are justified by the spinel-ferrites potential applications that involve spintronic and magnetic resonance imaging (MRI), gas sensors, magnetic recording, medical diagnostics, antibacterial agents and self-controlled magnetic hyperthermia. In the present work, we have synthesized CoxZn1-xFe2O4 spinel ferrite nanoparticles (x= 0, 0.1, 0.2, 0.3 and 0.4) via the precipitation and hydrothermal-joint method. Structural parameters were cross-verified using Xray diffraction (XRD) and electron microscopy based-techniques. The magnetic parameters were determined by means of vibrating sample magnetometry. The as-synthesized CoxZn1-xFe2O4 nanoparticles exhibit high phase purity with a single-phase cubic spinel-type structure of Znferrite. The microstructural parameters of the samples were estimated by XRD line profile analysis using Williamson-Hall method. The calculated crystallite sizes from XRD analysis for the synthesized samples ranged from 8.3 to 11.4 nm. The electron microscopy analysis revealed that all powder samples are composed of regular spherical nanoparticles with highly homogeneous elemental composition. The CoxZn1-xFe2O4 spinel ferrite system exhibits paramagnetic, superparamagnetic and weak ferromagnetic behavior at room temperature depending on the Co2+ doping ratio, while ferromagnetic ordering with a clear hysteresis loop is observed at low temperature (5K). We concluded that the substitution of Zn with Co2+ ions impact both structural and magnetic properties of ZnFe2O4 nanoparticles.Spanish MINECO (MAT2016–78155-C2–1-R) and Gobierno del Principado de Asturias (GRUPIN-IDI/2018/0 0 0170) are acknowledged for the financial support.Peer reviewe

Synthesis, characterization, crystal structure, and thermal behavior of new triazolium salt along with docking studies

A new triazolic compound 4,5-diamino-3-methyl-4H-1,2,4-triazol-1-ium nitrate (DAMT·HNO3) is synthesized and characterized by elemental analysis, FTIR, 1H NMR spectroscopy, and single crystal X-ray diffraction along with thermal analyses (TGA/DSC). The X-ray analysis of the compound reveals triazolium nitrate salt with a new tautomeric form. Among different N-H…X bonds (X = C, N, O), the N-H…O ones form R 22(4), R 42(8), R 44(18), R 24(14), and R 21(4) hydrogen bond motifs. The crystal network of DAMT·HNO3 is also stabilized by π-π stacking interactions between triazole rings. Thermal studies reveal that this compound has a good thermal stability and can release a considerable amount of heat at the first decomposition step. Further, the thermal properties of this compound are compared with its chloride salt analogue DAMT·HCl. The thermodynamic stability of DAMT·HNO3 is studied by DFT calculations and compared with those of DAMT·HCl and DAMT. The ability of these compounds to interact with a DNA molecule is investigated by docking studies.We acknowledge the financial support from Spanish Ministerio de Economía y Competitividad (MAT2016-78155-C2-1-R and FPI grant BES-2011-046948 to MSM.A.) and FEDER funding.Peer reviewe

Structural single crystal, thermal analysis and vibrational studies of the new rubidium phosphate tellurate Rb2HPO4RbH2PO4·Te(OH)6

The determination of the crystalline structure of rubidium phosphate tellurate Rb2HPO4RbH2PO4·Te(OH)6 [RbPTe] is performed from single crystal X-ray diffraction data. The title compound crystallizes in the monoclinic system P2. The unit cell parameters are as follows: a = 7.9500(7) Å, b = 6.3085(6) Å, c = 9.5008(9) Å, β = 109.783(4)°, Z = 2 and V = 448.37(7) Å3. The crystal structure is constituted from isolated () tetrahedra and () octahedra and two nonequivalent Rb+ cations. Material cohesion is built of O–H⋯O bondings and ionic interactions. The new synthesized material has been characterized using the differential scanning calorimetry (DSC), thermal analysis [differential thermogravimetric analysis (TG), thermodifference analysis (DTA) and the mass spectrometric analysis], FT-IR and Raman techniques. Thermal analysis, in the temperature range of 300–900 K, confirms that the decomposition of this material took place in two steps. The differential scanning calorimetry analysis shows three endothermic peaks at 451, 463 and 481 K. The existence of anionic groups in the structure has been confirmed by IR and Raman spectroscopy in the frequency ranges 3000–600 cm−1 and 1300–50 cm−1, respectively.This work is supported by the Ministry of Superior Education and Research of Tunisia.Peer Reviewe