San Pedro del Pinatar, Spain
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Harrad M.A.,Cadi Ayyad University | Valerga P.,Campus Universitario Del Rio San Pedro | Puerta M.C.,Campus Universitario Del Rio San Pedro | Ali M.A.,Cadi Ayyad University | And 2 more authors.
Acta Crystallographica Section E: Structure Reports Online | Year: 2010

The asymmetric unit of the title compound, [RuCl(C10H 14)(C17H19O2)], contains two diastereomers. In both, the RuII ion has a tetra-hedral coordination, formed by two O atoms of the camphor-derived ligand and the p-cymene and Cl ligands. In the crystal structure, weak inter-molecular C - H⋯Cl inter-actions link the mol-ecules into columns propagated along [010].


Harrad M.A.,Cadi Ayyad University | Valerga P.,Campus Universitario Del Rio San Pedro | Puerta M.C.,Campus Universitario Del Rio San Pedro | Ali M.A.,Cadi Ayyad University | Karim A.,Cadi Ayyad University
Acta Crystallographica Section E: Structure Reports Online | Year: 2010

The racemic title compound, C 16H 17ClN 2, shows a tetra-hydro-isoquinoline skeleton with a 4-chloro-N-methyl-aniline group linked to the C atom at position 1. The dihedral angle between the benzene rings is 85.82 (4)°. An intra-molecular N - H⋯N hydrogen bond occurs. In the crystal, molecules are linked through inter-molecular C - H⋯π inter-actions.


Tewari A.K.,Banaras Hindu University | Srivastava P.,Banaras Hindu University | Singh V.P.,Banaras Hindu University | Puerta C.,Campus Universitario del Rio San Pedro | Valerga P.,Campus Universitario del Rio San Pedro
Arkivoc | Year: 2010

Presence of ester group adjacent to methyl group in a pyrazole ring system results in a flexible hydrogen bond. This bond can be freely rotate to generate the conformational isomers. Conformational isomers can be separated if the barrier to rotation or the energy difference between the two configurations is large. In the present study, in solution state, this spinning is so fast that it was difficult to predict the conformational change whereas the condensation of molecules in solid state, existence of two conformations have been predicted. © ARKAT USA, Inc.


Srivastava P.,Banaras Hindu University | Singh V.P.,Banaras Hindu University | Tewari A.K.,Banaras Hindu University | Puerta C.,Campus Universitario Del Rio San Pedro | Valerga P.,Campus Universitario Del Rio San Pedro
Journal of Molecular Structure | Year: 2012

Single crystal X-ray structure analysis of 5-(2-benzoimidazole-1-yl-ethoxy) -3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester (2).0.5H 2O provided experimental proof for H⋯OC, CH⋯OH and HO⋯N interactions. The embedded water molecule bridges between molecules 2 via non-covalent interactions. Thus this molecule behaves as a preorganized host molecule for water, presenting a minimum ring-size molecular environment for water binding. Single crystal X-ray structure analysis of 5-(2-benzoimidazole-1-yl-ethoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl esterhemihydrate provided experimental proof for six hydrogen bonds by one molecule of water. The embedded water molecule bridges six molecules by two types of hydrogen bonding. Theoretical calculations showed that the conformation of the bicyclic hetero-ring alters only slightly due to the presence of the water molecule. Thus this organic molecule behaves as a very interesting preorganized host molecule for water, presenting maximum binding environment for water binding. © 2011 Elsevier B.V. All rights reserved.


Dubey R.,Banaras Hindu University | Singh P.,Banaras Hindu University | Singh A.K.,Banaras Hindu University | Yadav M.K.,Banaras Hindu University | And 7 more authors.
Crystal Growth and Design | Year: 2014

Weak noncovalent interactions are the basic forces in crystal engineering. Polymorphism in flexible molecules is very common, leading to the development of the crystals of same organic compounds with different medicinal and material properties. Crystallization of 2,2′-{[1,2-phenylenebis(methylene)] bis(sulfanediyl)}bis(4,6-dimethylnicotinonitrile) by evaporation at room temperature from ethyl acetate and hexane and from methanol and ethyl acetate gave stable polymorphs 4a and 4b, respectively, while in acetic acid, it gave metastable polymorph 4c. The polymorphic behavior of the compound has been visualized through single-crystal X-ray and Hirshfeld analysis. These polymorphs are tested for anti-inflammatory activity via the complete Freund's adjuvant-induced rat paw model, and compounds have exhibited moderate activities. Studies of docking in the catalytic site of cyclooxygenase-2 were used to identify potential anti-inflammatory lead compounds. These results suggest that the supramolecular aggregate structure, which is formed in solution, influences the solid state structure and the biological activity obtained upon crystallization. © 2014 American Chemical Society.


Tewari A.K.,Banaras Hindu University | Singh V.P.,Banaras Hindu University | Dubey R.,Banaras Hindu University | Puerta C.,Campus Universitario Del Rio San Pedro | And 2 more authors.
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2011

The structure of 1,3-bis(4,6-dimethyl-1H-nicotinonitrile-1-yl)1,3-dioxy propane polymorphs has been characterized by X-ray diffraction, FT-IR, 1H and 13C NMR spectroscopies. The influence of intra and intermolecular weak interactions is thoroughly studied in solid state using single crystal X-ray diffraction and FT-IR. These polymorphs belong to monoclinic space group 'P2 1/n' and 'P2 1/c'. These polymorphs have C-H⋯n (lone pair), hydrogen bonds, C-N⋯π, C-H⋯π and π⋯π intermolecular non-covalent interactions. These polymorphs are the result of weak interactions and solvent used in crystallization. The FT-IR spectra have been recorded in the solid phase and NMR has been recorded in solvent. The optimized geometry has been calculated by B3LYP methods using different basis sets. The FT-IR and NMR spectra of 1st polymorphs has been calculated at B3LYP/6-31G (d) level. The scaled theoretical wave number showed good agreement with the experimental values. These two polymorphs as well as other stereomers are studied by DFT calculations. © 2011 Elsevier B.V. All rights reserved.


Dubey R.,Banaras Hindu University | Dubey R.,Guru Ghasidas University | Tewari A.K.,Banaras Hindu University | Singh V.P.,Banaras Hindu University | And 5 more authors.
The Scientific World Journal | Year: 2013

Two conformational polymorphs of novel 2-[2-(3-cyano-4,6-dimethyl-2-oxo-2H- pyridin-1-yl)-ethoxy]-4,6-dimethyl nicotinonitrile have been developed. The crystal structure of both polymorphs (1a and 1b) seems to be stabilized by weak interactions. A difference was observed in the packing of both polymorphs. Polymorph 1b has a better binding affinity with the cyclooxygenase (COX-2) receptor than the standard (Nimesulide). © 2013 Rashmi Dubey et al.


Souliere V.,CNRS Materials Sciences and Technologies Laboratory | Vo-Ha A.,CNRS Materials Sciences and Technologies Laboratory | Carole D.,CNRS Materials Sciences and Technologies Laboratory | Tallaire A.,University of Paris 13 | And 4 more authors.
Materials Science Forum | Year: 2014

This work presents the successful CVD heteroepitaxial growth of 3C-SiC on diamond (100) substrates. When performing a direct SiC growth at 1500°C on such substrate, it leads to polycrystalline deposit. The use of a substrate pretreatment involving silicon deposition allows forming a more continuous and smoother layer. Electron BackScatter Diffraction and Transmission Electron Microscopy all revealed that the 3C-SiC layer grown on the (100) diamond substrate is monocrystalline and well oriented. © (2014) Trans Tech Publications, Switzerland.


Rai S.K.,Banaras Hindu University | Srivastava P.,Banaras Hindu University | Gupta H.,Analytical Discipline and Centralized Instrument Facility | Del C. Puerta M.,Campus Universitario Del Rio San Pedro | And 2 more authors.
Structural Chemistry | Year: 2015

Flexible dimers 1, 2, and 3 of "pyrazole" derivatives linked with propylene spacer are synthesized and conformational stability in solid, solution, and gaseous states is studied through single crystal X-ray diffraction, 2D NOESY,and DFT, respectively. The folded conformation of compound 2 is stable in all three states and X-ray diffraction evince that molecule is intramolecularly stacked in reverse face-to-face manner. TEM image of compound 2 exhibits rigid hollow nanospikes with high tendency to form agglomerates. © 2014 Springer Science+Business Media New York.

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