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1,233 results on '"Van Meervelt, Luc"'

151. Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl- 3,4-dihydroquinazolin-2-yl)sulfanyl]acetate.

Author

Cong Nguyen Tien, Quang Nguyen Tan, Dung Pham Duc, Phuong Tran Hoang, Dat Nguyen Dang, Luong Truong Minh, and Van Meervelt, Luc

Subjects
DIHEDRAL angles, METHYL groups, ACETATES, HYDROGEN bonding, THIOAMIDES
Abstract

The title compound, C18H16N2O3S, was synthesized by reaction of 2-mercapto-3- phenylquinazolin-4(3H)-one with ethyl chloroacetate. The quinazoline ring forms a dihedral angle of 86.83 (5)° with the phenyl ring. The terminal methyl group is disordered by a rotation of about 60° in a 0.531 (13): 0.469 (13) ratio. In the crystal, C--H…O hydrogen-bonding interactions result in the formation of columns running in the [010] direction. Two parallel columns further interact by C--H…O hydrogen bonds. The most important contributions to the surface contacts are from H…H (48.4%), C…H/H…C (21.5%) and O…H/H…O (18.7%) interactions, as concluded from a Hirshfeld analysis. [ABSTRACT FROM AUTHOR]

Published
2020
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153. Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hy­droxy­phen­yl)-4,5-di­hydro-1H-pyrazol-5-yl]-2-meth­oxy­phenol monohydrate.

Author

Linh Duong Khanh, My Hanh Trinh Thi, Thuy Quynh Bui Thi, Trung Vu Quoc, Vuong Nguyen Thien, and Van Meervelt, Luc

Subjects
SURFACE analysis, CRYSTAL structure, SURFACE structure, HYDROGEN bonding, ATOMS
Abstract

In the title pyrazoline derivative, C16H16N2O3·H2O, the pyrazoline ring has an envelope conformation with the substituted sp² C atom on the flap. The pyrazoline ring makes angles of 86.73 (12) and 13.44 (12)° with the tris­ubstituted and disubstituted benzene rings, respectively. In the crystal structure, the mol­ecules are connected into chains running in the b-axis direction by O—H∙∙∙N hydrogen bonding. Parallel chains inter­act through N—H∙∙∙O hydrogen bonds and π–π stacking of the tris­ubstituted phenyl rings. The major contribution to the surface contacts are H∙∙∙H contacts (44.3%) as concluded from a Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

Published
2019
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154. Synthesis and redetermination of the crystal structure of salicylaldehyde N(4)-morpholinothiosemicarbazone.

Author

Dang Tran Buu, Vu Duong Ba, Minh Khoi Nguyen Hoang, Trung Vu Quoc, Linh Duong Khanh, Yen Oanh Doan Thi, and Van Meervelt, Luc

Subjects
CRYSTAL structure, SURFACE analysis, HYDROGEN bonding
Abstract

The structure of the title compound (systematic name: N-{[(2-hy­droxy­phen­yl)methyl­idene]amino}­morpholine-4-carbo­thio­amide), C12H15N3O2S, was prev­iously determined (Koo et al., 1977) using multiple-film equi-inclination Weissenberg data, but has been redetermined with higher precision to explore its conformation and the hydrogen-bonding patterns and supra­molecular inter­actions. The mol­ecular structure shows intra­molecular O—H···N and C—H···S inter­actions. The configuration of the C=N bond is E. The mol­ecule is slightly twisted about the central N—N bond. The best planes through the phenyl ring and the morpholino ring make an angle of 43.44 (17)°. In the crystal, the mol­ecules are connected into chains by N—H···O and C—H···O hydrogen bonds, which combine to generate sheets lying parallel to (002). The most prominent contribution to the surface contacts are H···H contacts (51.6%), as concluded from a Hirshfeld surface analysis. [ABSTRACT FROM AUTHOR]

Published
2019
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156. IUCr – supporting crystallography around the world

Author

Hackert, Marvin, primary, Ashcroft, Alex, additional, Dabkowska, Hanna, additional, Depmeier, Wulf, additional, de Delgado, Graciela Diaz, additional, Garcia-Granda, Santiago, additional, Hasnain, Samar, additional, Kuzel, Radomir, additional, Lidin, Sven, additional, McMahon, Brian, additional, Martin, Jenny, additional, Sharpe, Andrea, additional, Strickland, Peter, additional, Takata, Masaki, additional, and Van Meervelt, Luc, additional

Published
2018
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175. Uranyl complexes of carboxyl-functionalized ionic liquids

Author

Nockemann, Peter, Van Deun, Rik, Thijs, Ben, Huys, Diederik, Vanecht, Evert, Van Hecke, Kristof, Van Meervelt, Luc, and Binnemans, Koen

Subjects
Ionic solutions -- Chemical properties, Luminescence -- Analysis, Organometallic compounds -- Structure, Organometallic compounds -- Chemical properties, Uranium -- Chemical properties, X-rays -- Diffraction, X-rays -- Usage, Chemistry
Published
2010

176. Polyphosphorylated triphenylenes: synthesis, crystal structure, and selective catechol recognition

Author

Givelet, Cecile, Tinant, Bernard, Van Meervelt, Luc, Buffeteau, Thierry, Marchand-Geneste, Nathalie, and Bibal, Brigitte

Subjects
Hydrogen bonding -- Analysis, Molecular dynamics -- Usage, Phosphorylation -- Analysis, X-ray crystallography -- Usage, Biological sciences, Chemistry
Abstract

The synthesis and x-ray structure characterization of a newly designed receptor, Discopus from triphenylene core surrounded by six (diaryl)phosphinate groups is reported. The results from molecular dynamics simulations and recognition experiments provide insights into the stronger hydrogen bond assisted by a [pi]-interaction between the Discopus core and one catechol molecule that exist within the 1:2 (host:guest) complex.

Published
2009

177. Synthesis, spectroscopy, crystal structure, electrochemistry, and quantum chemical and molecular dynamics calculations of a 3-anilino difluoroboron dipyrromethene dye

Author

Wenwu Qin, Leen, Volker, Rohand, Taoufik, Dehaen, Wim, Dedecker, Peter, Van der Auweraer, Mark, Robeyns, Koen, Van Meervelt, Luc, Beljonne, David, Van Averbeke, Bernard, Clifford, John N., Driesen, Kris, Binnemans, Koen, and Boens, Nol

Subjects
Molecular dynamics -- Usage, Organic dyes -- Chemical properties, Organic dyes -- Electric properties, Organic dyes -- Structure, Organoboron compounds -- Structure, Organoboron compounds -- Chemical properties, Organoboron compounds -- Electric properties, Spectrum analysis -- Usage, X-rays -- Diffraction, X-rays -- Usage, Chemicals, plastics and rubber industries
Published
2009

180. Carboxyl-functionalized task-specific ionic liquids for solubilizing metal oxides

Author

Nockemann, Peter, Thijs, Ben, parac-Vogt, Tatjana N., Van Hecke, Kristof, Van Meervelt, Luc, Tinant, Bernard, Hartenbach, Ingo, Schleid, Thomas, Vu Thi Ngan, Minn Tho Nguyen, and Binnemans, Koen

Subjects
Hydrophobic effect -- Analysis, Imidazole -- Chemical properties, Ionic solutions -- Chemical properties, Metallic oxides -- Chemical properties, Chemistry
Published
2008

181. Species distribution and coordination of uranyl chloro complexes in acetonitrile

Author

Hennig, Christoph, Servaes, Kelly, Nockemann, Peter, Van Hecke, Kristof, Van Meervelt, Luc, Wouters, Johan, Fluyt, Linda, Gorller-Walrand, Christiane, and Van Deun, Rik

Subjects
Acetonitrile -- Chemical properties, Ultraviolet radiation -- Usage, Uranium -- Atomic properties, Uranium -- Chemical properties, X-ray crystallography -- Usage, Chemistry
Abstract

The complex formation of the uranyl ion with chloride ions in acetonitrile is examined by factor analysis of ultraviolet-visible absorption and U [L.sub.3] edge EXAFS (extended X-ray absorption fine structure) spectra. The U(VI) coordination of the solution species [U[O.sub.2][Cl.sub.2]([H.sub.2]O)[(MeCN).sub.2]] has changed during the crystallization of replacing one MeCN molecule with a bridging [[mu].sub.3].O atom in the tetramer.

Published
2008

182. Visible-light-sensitized near-infrared luminescence from rare-earth complexes of the 9-hydroxyphenalen-1-one ligand

Author

Fias, Pascal, Nockemann, Peter, Van Deun, Rik, Van Meervelt, Luc, and Binnemans, Koen

Subjects
Luminescence -- Research, Rare earth metals -- Electric properties, Chemistry
Abstract

The unique absorption properties of the 9-hydroxyphenalen-1-one (HPHN) ligand are explored to obtain visible-light-sensitizable rare-earth complexes in 1:3 and 1:4 metal-to-ligand ratios. The X-ray crystal structures of the tris complexes have shown solvent coordination to the central rare-earth ion, whereas in the tetrakis complexes, the four [PHN.sup.-] ligands form a protective shield around the central ion, preventing small solvent molecules from coordinating to the rare-earth ion, at least in the solid state.

Published
2006

183. Anionic rare-earth thiocyanate complexes as building blocks for low-melting metal-containing ionic liquids

Author

Nockemann, Peter, Postelmans, Niels, Thijs, Ben, Van Hecke, Kristof, Van Meervelt, Luc, and Binnemans, Koen

Subjects
Rare earth metals -- Electric properties, Hydrogen -- Electric properties, Imidazole -- Electric properties, Chemistry
Abstract

A study reports the first lanthanide-containing ionic liquids based on the 1-butyl-3-methylimidazolium (BMIM) cation and lanthanide thiocyanate anions of the general formula [[Ln[(NCS).sub.x][(H2O).sub.y].sup.3-x]. The compounds are transparent liquids at room temperature and the crystal structure of [BMMIM.sub.4][La(NCS)7](H2O)] indicates that hydrogen bonding might influence the melting points.

Published
2006

196. A One-Pot Synthesis of Triazolodiazepines

Author

Hooyberghs, Geert, Van Hove, Sofie, Jacobs, Jeroen, Van Meervelt, Luc, and Van der Eycken, Erik

Abstract

A one-pot sequential A3-coupling-azidation-cyclisation approach leading to potentially biologically active diazepine analogues has been developed. The implementation of the A3-coupling reaction ensures diversity. Attention is given to this so far rarely studied structural motif of fused heterocyclic diazepines. ispartof: European Journal of Organic Chemistry vol:2015 issue:21 pages:4726-4731 status: published

Published
2015

199. Structural Characterization of the Complex between Hen Egg-White Lysozyme and Zr(IV) -Substituted Keggin Polyoxometalate as Artificial Protease

Author

De Zitter, Elke, Sap, Annelies, Van Meervelt, Luc, Parac-Vogt, Tatjana, Groupe Dynamique et Cinétique des processus moléculaires (IBS-DYNAMOP), Institut de biologie structurale (IBS - UMR 5075), Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA), Department of Chemistry [Leuven], Catholic University of Leuven - Katholieke Universiteit Leuven (KU Leuven), Groupe Dynamique et Cinétique des processus moléculaires (IBS-DYNAMOP ), Institut de biologie structurale (IBS - UMR 5075 ), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)

Subjects
Models, Molecular, Magnetic Resonance Spectroscopy, Inorganic chemistry, Crystallography, X-Ray, Catalysis, chemistry.chemical_compound, Hydrolysis, General chemistry, Hydrolase, Animals, [CHIM.COOR]Chemical Sciences/Coordination chemistry, ComputingMilieux_MISCELLANEOUS, [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Structural Biology [q-bio.BM], Chemistry, Organic Chemistry, General Chemistry, Nuclear magnetic resonance spectroscopy, Tungsten Compounds, Crystallography, Monomer, Polyoxometalate, Female, Muramidase, Zirconium, Lysozyme, Selectivity, Chickens
Abstract

Successful co-crystallization of a noncovalent complex between hen egg-white lysozyme (HEWL) and the monomeric Zr(IV) -substituted Keggin polyoxometalate (POM) (Zr1 K1), (Et2 NH2 )3 [Zr(PW11 O39 )] (1), has been achieved, and its single-crystal X-ray structure has been determined. The dimeric Zr(IV) -substituted Keggin-type polyoxometalate (Zr1 K2), (Et2 NH2 )10 [Zr(PW11 O39 )2 ] (2), has been previously shown to exhibit remarkable selectivity towards HEWL hydrolysis. The reported X-ray structure shows that the hydrolytically active Zr(IV) -substituted Keggin POM exists as a monomeric species. Prior to hydrolysis, this monomer interacts with HEWL in the vicinity of the previously identified cleavage sites found at Trp28-Val29 and Asn44-Arg45, through water-mediated H-bonding and electrostatic interactions. Three binding sites are observed at the interface of the negatively charged Keggin POM and the positively charged regions of HEWL at: 1) Gly16, Tyr20, and Arg21; 2) Asn44, Arg45, and Asn46; and 3) Arg128. ispartof: Chemistry - a European Journal vol:21 issue:33 pages:11692-5 ispartof: location:Germany status: published

Published
2015

200. Crystal structure of two N'-(1-phenylbenzylidene)-2-(thiophen-3-yl)acetohydrazides.

Author

Trung Vu Quoc, Linh Nguyen Ngoc, Duong Tran Thi Thuy, Manh Vu Quoc, Thien Vuong Nguyen, Yen Oanh Doan Thi, and Van Meervelt, Luc

Subjects
CRYSTAL structure, DIHEDRAL angles, MOLECULAR crystals, MOLECULAR structure, HYDROGEN bonding
Abstract

The synthesis, spectroscopic data, crystal and molecular structures of two N'-(1-phenylbenzylidene)-2-(thiophen-3-yl)acetohydrazides, namely N'-[1-(4-hydroxyphenyl)benzylidene]-2-(thiophen-3-yl)acetohydrazide, C13H10N2O2S,(3a), and N'-[1-(4-methoxyphenyl)benzylidene]-2-(thiophen-3-yl)acetohydrazide, C14H14N2O2S, (3b), are described. Both compounds differ in the substituent at the para position of the phenyl ring: -OH for (3a) and -OCH3 for (3b). In (3a), the thiophene ring is disordered over two orientations with occupancies of 0.762 (3) and 0.238 (3). The configuration about the C= N bond is E. The thiophene and phenyl rings are inclined by 84.0 (3) and 87.0 (9)° for the major- and minor-occupancy disorder components in (3a), and by 85.89 (12)° in (3b). Although these dihedral angles are similar, the conformation of the linker between the two rings is different [the C--C--C--N torsion angle is -ac for (3a) and -sc for (3b), while the C6--C7--N9--N10 torsion angle is +ap for (3a) and -sp for (3b)]. A common feature in the crystal packing of (3a) and (3b) is the presence of N--H···O hydrogen bonds, resulting in the formation of chains of molecules running along the b-axis direction in the case of (3a), or inversion dimers for (3b). The most prominent contributions to the surface contacts are those in which H atoms are involved, as confirmed by an analysis of the Hirshfeld surface. [ABSTRACT FROM AUTHOR]

Published
2019
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