1,2-Diphenyl-2-(m-tolylamino)ethanone

The title compound, C21H19NO, belongs to the family of -aminoketones. The structure contains three benzene rings, two of which [the phenyl ring in the 1-position (B) and the methylaniline ring (A)] are nearly coplanar [dihedral angle = 5.4 (1)°], whereas the phenyl ring in the 2-position (C) is nearly normal to them [dihedral angles = 81.8 (1) and 87.0 (1)° for A/C and B/C, respectively]. The conformation of the N-H bond is syn to the C=O bond, favouring the formation of a centrosymmetric dimer of molecules in the crystal structure. The molecular packing is consolidated by this N-HO hydrogen-bonding network.Financial support by the Agencia Española de Cooperación Internacional y Desarrollo (AECID), FEDER funding, the Spanish MICINN (MAT2006–01997 and Factoría de Cristalización Consolider Ingenio 2010) and the Gobierno del Principado de Asturias (PCTI) is acknowledged.Peer Reviewe

Redetermination of the crystal structure of β-zinc molybdate from single-crystal X-ray diffraction data

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence.The crystal structure of the β-polymorph of ZnMoO4 was re-determined on the basis of single-crystal X-ray diffraction data. In comparison with previous powder X-ray diffraction studies [Katikaneani & Arunachalam (2005 ▸). Eur. J. Inorg. Chem. pp. 3080–3087; Cavalcante et al. (2013 ▸). Polyhedron, 54, 13–25], all atoms were refined with anisotropic displacement parameters, leading to a higher precision with respect to bond lengths and angles. β-ZnMoO4 adopts the wolframite structure type and is composed of distorted ZnO6 and MoO6 octa­hedra, both with point group symmetry 2. The distortion of the octa­hedra is reflected by variation of bond lengths and angles from 2.002 (3)–2.274 (4) Å, 80.63 (11)–108.8 (2)° for equatorial and 158.4 (2)– 162.81 (14)° for axial angles (ZnO6), and of 1.769 (3)–2.171 (3) Å, 73.39 (16)–104.7 (2), 150.8 (2)–164.89 (15)° (MoO6), respectively. In the crystal structure, the same type of MO6 octa­hedra share edges to built up zigzag chains extending parallel to [001]. The two types of chains are condensed by common vertices into a framework structure. The crystal structure can alternatively be described as derived from a distorted hexa­gonally closed packed arrangement of the O atoms, with Zn and Mo in half of the octa­hedral voids.We acknowledge financial support from the Spanish Ministerio de Economía y Competitividad (MAT2013–40950-R), Gobierno del Principado de Asturias (GRUPIN14–060) and ERDF.Peer Reviewe

Pyridine-4-carbaldehyde 4-phenylsemicarbazone

12 páginas, 4 figuras, 1 tabla.In the title compound, C13H12N4O, the semicarbazone fragment links a benzene and a pyridine ring in the structure. The crystal packing is stabilized by strong intermolecular N-HO hydrogen bonds, which connect two molecules to form a synthon unit, and by N-HN hydrogen bonds and weak C-H interactions. The molecular conformation is stabilized by intramolecular N-HN and C-HO interactions.Financial support by the Agencia Española de Cooperación Internacional y Desarrollo (AECID), FEDER funding, the Spanish MICINN (MAT2006–01997, MAT2010-15094 and the Factoría de Cristalización Consolider Ingenio 2010), the Gobierno del Principado de Asturias (PCTI), the University of Oviedo and Banco Santander is acknowledged.Peer reviewe

Synthesis, crystal structure and noncovalent study of 1,5-bis[1-(4-fluorophenyl)ethylidene]-carbohydrazide

This work is devoted to the study of the weak interactions present in the crystal packing of a new synthesized carbohidrazide derivate. The crystal structure was determined by X-Ray single crystal diffraction. The crystallographic asymmetric unit was optimized using DFT and compared with the experimental data. The nucleophilic and electrophilic regions were carried out with the molecular electrostatic potential. Hirsfeld analysis and noncovalent interaction approach were computed to quantificate the weak interactions responsible for the arrangement and stabilization of the molecular crystal packing. These approaches provides a rich representation for the analysis of noncovalent interactions in real space, in terms of the electron density and its derivates, of Van der Waals interactions, Hydrogen Bonds and the inter and intramolecular steric repulsions. The potential biological activity as an anticancer drug was tested with the molecular docking study in the catalytic center of a human Topoisomerase.Spanish Ministerio de Economía y competitividad (MAT2013-40950-R) and ERDF Grant MAT2013-40950-R funding is acknowledged

Synthesis, crystal structure, spectroscopic characterization and theoretical study of Nicotinaldehyde N-phenylsemicarbazone

Resumen del póster presentado al 29th European Crystallographic Meeting, celebrado en Rovinj (Croacia) del 23 al 28 de agosto de 2015.Spanish Ministerio de Economía y Competitividad (MAT2013-40950-R) and ERDF funding is acknowledge.Peer Reviewe

Catalyst-free synthesis of 3-(alkylamino)-2-arylimidazo[1,2-a]pyridine-8- carboxylic acids via a three-component condensation

The synthesis of a number of 3-(alkylamino)-2-arylimidazo[1,2-a]pyridine-8- carboxylic acids via a facile route involving the reaction between 2-amino-3-pyridinecarboxylic acid, benzaldehyde derivatives, and isonitriles is reported. The structures of the synthesized compounds are proved by X-ray crystallography. © 2014 Elsevier Ltd. All rights reserved.Financial support was provided by the Research Council of Urmia University, Payame Noor University, the Ministerio de Economía Competitividad de España (MAT2010-15094, Factoría de Cristalización–Consolider Ingenio 2010), and ERDF.Peer Reviewe

Synthesis, characterization, crystal structure and solution studies of a novel proton transfer (charge transfer) complex of 2,2′-dipyridylamine with 2,6-pyridine dicarboxylic acid

Reaction between 2,2′-dipyridylamine (DPA) and 2,6-pyridine dicarboxylic acid (dipicolinic acid, dipicH2), in water results in the formation of a proton transfer or charge transfer (CT) complex, (DPAH)+(dipicH)−·H2O, 1. The characterization was performed using 1H NMR and FTIR spectroscopy, elemental analysis and X-ray crystallography. The crystal system is triclinic with space group P1. The structural investigations exhibit that the hydrogen bonds and π–π stacking interactions stabilize the crystal structure of proton transfer complex. The protonation constants of 2,6-pyridine dicarboxylic acid, 2,2′-dipyridylamine and the equilibrium constants for dipic–DPA (1:1) proton transfer system were calculated by potentiometric pH titration method using Hyperquad2008 program. The stoichiometries of the proton transfer species in solution was in agreement with the solid state result.We gratefully acknowledge the support of this work by the Sistan and Baluchestan University. S. G.-G. and R. M.-M. acknowledge the support of Spanish MINECO (MAT2010-15094, Factoria de Cristalizacion–Consolider Ingenio 2010) and ERDF.Peer Reviewe

Influence of the structure of CrPO4 on the formation of CrVxP1-xO4 solid solutions and their colour

CrVxP1−xO4 (0 ≤ x ≤ 1) compositions were synthesized via the chemical co-precipitation method. At 600 °C, the detected crystalline phase is monoclinic CrVO4 when x ≥ 0.7. At 800 °C, two isostructural phases with orthorhombic symmetry are detected. At this temperature, β-CrPO4 is present when x ≤ 0.7 and orthorhombic CrVO4 when 0.1 ≤ x ≤ 0.9. The two orthorhombic phases, β-CrPO4 and CrVO4, are stable at 800 and 1000 °C. At 1200 °C, the major crystalline phase is the α-CrPO4 polymorph when x ≤ 0.3. This phase is not present when x ≥ 0.7. The unit cell increase confirms the formation of solid solutions with the α-CrPO4 and β-CrPO4 structure. The CrVxP1−xO4 solid solutions (x < 0.3) with the α-CrPO4 structure can be used as a green ceramic pigment because of their thermal and chemical stability.We gratefully acknowledge the financial support provided by MINECO, Project MAT2013-40950-R, ERDF funding and Project MAT2016-78155-C2-1-R.Peer Reviewe

Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl) ethylidene]thiosemicarbazide

Crystallographic, experimental (FT-IR and FT-RS) and theoretical density function theory (DFT) and UV-Vis spectra of (E)-1-[1-(4-Chlorophenyl)ethylidene] thiosemicarbazide) (ECET) are investigated. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d,p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values. Molecular stability has been analyzed using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis and the limits of the molecular electrostatic potential observed. The calculated HOMO and LUMO energies show the charge transfer occurs within the molecule.© 2013 Elsevier B.V. All rights reserved.The authors thank AMET University management, India, for their support. S.G-G and R.M-M acknowledge the support of Spanish MINECO (MAT2010-15094, Factoria de Cristalizacion – Consolider Ingenio 2010) and FEDER funding.Peer Reviewe