Search results for "Crystal"

showing 10 items of 22886 documents

Role of Weak Hydrogen Bonds and Halogen Bonds in 5-Halo-1,3-dimethyluracils and Their Cocrystals : A Combined Experimental and Computational Study

2016

Seven single crystals containing either N,N-dimethyluracil (DMHU) or one of its 5-halogenated derivatives (DMXU; X = F, Cl, Br, I) were prepared using N,N-dimethylformamide as the crystallization solvent. Single crystal X-ray diffraction and quantum chemical calculations carried out at the spin component scaled local MP2 level of theory were then used to study the intramolecular halogen and nonconventional hydrogen bonds present in the structures. The results were compared to and contrasted with the previously reported data for uracil and its halogenated derivatives. In particular, the intermolecular interactions in DMIU were compared to the halogen and hydrogen bonds in 5-iodouracil that, …

vetysidoksetkemiayhteiskiteethalogen bondshalogeenisidoksetcocrystals

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Conformational Dynamics of the Dengue Virus Protease Revealed by Fluorescence Correlation and Single-Molecule FRET Studies.

2021

The dengue virus protease (DENV-PR) represents an attractive target for counteracting DENV infections. It is generally assumed that DENV-PR can exist in an open and a closed conformation and that active site directed ligands stabilize the closed state. While crystal structures of both the open and the closed conformation were successfully resolved, information about the prevalence of these conformations in solution remains elusive. Herein, we address the question of whether there is an equilibrium between different conformations in solution which can be influenced by addition of a competitive inhibitor. To this end, DENV-PR was statistically labeled by two dye molecules constituting a FRET …

virusesFluorescence correlation spectroscopyCrystal structureDengue virusViral Nonstructural Proteins010402 general chemistrymedicine.disease_cause01 natural sciencesCatalytic Domain0103 physical sciencesMaterials ChemistrymedicineFluorescence Resonance Energy TransferMoleculePhysical and Theoretical Chemistry010304 chemical physicsbiologyChemistrySerine EndopeptidasesActive siteSingle-molecule FRETDengue VirusFluorescence0104 chemical sciencesSurfaces Coatings and FilmsFörster resonance energy transferbiology.proteinBiophysicsThe journal of physical chemistry. B

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Cadmium Metal–Organic Frameworks Based on Ditopic Triazamacrocyclic Linkers: Unusual Structural Features and Selective CO 2 Capture

2017

International audience; Two three-dimensional cadmium metal organic frameworks with general formula [Cd-2(L-1)(H2O)(3)](NO3)(0.7)(HCOO)(0.2)Br-0.1 (Cd2L1, L-1 = 1,4,7-tris(4-carboxybenzy1)-1,4,7-triazacyclononane) and Cd(HL2)(H2O)(2) (CdL2, L-2 = 1,4,7-tris(3-(4-benzoate)prop-2-yn-1-yl)-1,4,7-triazacydononane) based on 1,4,7-triazacyclononane N-functionalized by different arylcarboxylic acids were prepared under solvothermal conditions and characterized by single crystal X-ray analysis and porosity measurements. The crystal structure of Cd2L1 reveals a cationic net with a bcs topology,. and nodes are constituted by dinuclear cadmium complexes, in which each cadmium atom adopts a hexacoordin…

zeolitic imidazolate frameworksInorganic chemistrycopper-complexeschemistry.chemical_element02 engineering and technologyCrystal structure010402 general chemistry01 natural sciences[ CHIM ] Chemical Sciencescarbon-dioxide capturechemistry.chemical_compound[ CHIM.CRIS ] Chemical Sciences/Cristallography[CHIM.CRIS]Chemical Sciences/Cristallography[CHIM]Chemical Sciencesambient conditionsGeneral Materials ScienceCarboxylatebuilding unitsPorositywater stabilityTopology (chemistry)CadmiumCationic polymerizationgas-adsorptionGeneral Chemistry[CHIM.MATE]Chemical Sciences/Material chemistry021001 nanoscience & nanotechnologyCondensed Matter Physicsporous coordination polymers0104 chemical sciences3. Good healthCrystallographysingle-crystalchemistrystructure validation[ CHIM.MATE ] Chemical Sciences/Material chemistryAmine gas treating0210 nano-technologySingle crystal

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CCDC 1578284: Experimental Crystal Structure Determination

2018

Related Article: Arnau Call, Federico Franco, Noufal Kandoth, Sergio Fernández, María González-Béjar, Julia Pérez-Prieto, Josep M. Luis, Julio Lloret-Fillol|2018|Chemical Science|9|2609|doi:10.1039/C7SC04328G

{1-[(4-chloropyridin-2-yl)methyl]-47-dimethyl-147-triazonane}-bis(trifluoromethanesulfonato)-cobalt(ii)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 1578288: Experimental Crystal Structure Determination

2018

{1-[(4-methoxy-35-dimethylpyridin-2-yl)methyl]-47-dimethyl-147-triazonane}-bis(trifluoromethanesulfonato)-cobalt(ii)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 1917751: Experimental Crystal Structure Determination

2019

Related Article: Víctor García-López, Mario Palacios-Corella, Verónica Gironés-Pérez, Carlos Bartual-Murgui, José Antonio Real, Eric Pellegrin, Javier Herrero-Martín, Guillem Aromí, Miguel Clemente-León, Eugenio Coronado|2019|Inorg.Chem.|58|12199|doi:10.1021/acs.inorgchem.9b01526

{26-bis[5-([11'-biphenyl]-4-yl)-1H-pyrazol-3-yl]pyridine}-[26-bis(1H-pyrazol-1-yl)pyridine-4-carboxylic acid]-iron bis(perchlorate) acetone solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 2073463: Experimental Crystal Structure Determination

2021

Related Article: Lorena Martínez, Nicolás Veiga, Carla Bazzicalupi, Antonio Bianchi, Francesc Lloret, Carlos Kremer, Raúl Chiozzone|2021|Polyhedron|208|115406|doi:10.1016/j.poly.2021.115406

{N-[1-(pyridin-2-yl)ethylidene]hydroxylamine}-{N-[1-(pyridin-2-yl)ethylidene]oxylaminato}-(isothiocyanato)-copperSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 1949614: Experimental Crystal Structure Determination

2020

Related Article: Justin J. Dressler, Abel Cárdenas Valdivia, Ryohei Kishi, Gabriel E. Rudebusch, Austin M. Ventura, Brian E. Chastain, Carlos J. Gómez-García, Lev N. Zakharov, Masayoshi Nakano, Juan Casado, Michael M. Haley|2020|Cell Press: Chem|6|1353|doi:10.1016/j.chempr.2020.02.010

{[1020-bis(246-trimethylphenyl)bisbenzo[45]indeno[12-b:1'2'-i]anthracene-818-diyl]bis(ethyne-21-diyl)}bis[tri-isopropylsilane]Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 1964314: Experimental Crystal Structure Determination

2020

{[918-bis(246-trimethylphenyl)[1]benzothieno[2'''3''':3''4'']cyclopenta[1''2'':6'7']naphtho[2'3':56]indeno[12-b][1]benzothiene-716-diyl]bis(ethyne-21-diyl)}bis[tri-isopropylsilane] chloroform solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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CCDC 2019551: Experimental Crystal Structure Determination

2020

Related Article: Araceli Aquino, Francisco J. Caparrós, Gabriel Aullón, Jas S. Ward, Kari Rissanen, Yongsik Jung, Hyeonho Choi, João Carlos Lima, Laura Rodríguez|2020|Chem.-Eur.J.|27|1810|doi:10.1002/chem.202004051

{mu-(butane-14-diyl)bis(diphenylphosphine)}-bis[(phenanthren-9-yl)ethynyl]-di-gold(i) unknown solvateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

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