Search results for "Crystal Structure"

showing 10 items of 15036 documents

CCDC 846271: Experimental Crystal Structure Determination

2012

Related Article: G.Callebaut, S.Mangelinckx, L.Kiss, R.Sillanpaa, F.Fulop, N.De Kimpe|2012|Org.Biomol.Chem.|10|2326|doi:10.1039/c2ob06637h

syn-Ethyl 4-chloro-N-(diphenylmethylene)-3-(((4-methylphenyl)sulfinyl)amino)leucinateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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Synthesis and Structure-Affinity Relationships of Spirocyclic Benzopyrans with Exocyclic Amino Moiety

2019

σ1 and/or σ2 receptors play a crucial role in pathological conditions such as pain, neurodegenerative disorders, and cancer. A set of spirocyclic cyclohexanes with diverse O-heterocycles and amino moieties (general structure III) was prepared and pharmacologically evaluated. In structure-activity relationships studies, the σ1 receptor affinity and σ1:σ2 selectivity were correlated with the stereochemistry, the kind and substitution pattern of the O-heterocycle, and the substituents at the exocyclic amino moiety. cis-configured 2-benzopyran cis-11b bearing a methoxy group and a tertiary cyclohexylmethylamino moiety showed the highest σ1 affinity ( Ki = 1.9 nM) of this series of compounds. In…

synthesisexocyclic amino moietyReceptors Opioid mudocking studieCrystallography X-RayLigands01 natural sciencesopioid receptorschemistry.chemical_compoundProtein structureDrug DiscoveryMoiety0303 health sciencesσ1 receptor ligandsstructure (σ1) affinity relationshipmolecular dynamicBenzyl groupMolecular MedicinesynthesiBenzopyransSelectivityHydrophobic and Hydrophilic Interactionsfree binding enthalpyStereochemistrychange of receptor profileMolecular Dynamics Simulation03 medical and health sciencesStructure-Activity Relationshipσ1 receptor ligands; spirocyclic compounds; benzopyrans; benzofurans; exocyclic amino moiety; synthesis; structure (σ1) affinity relationships; σ1 antagonistic activity; receptor selectivity; molecular dynamics; docking studies; free binding enthalpy; X-ray crystal structure; opioid receptors; MOR affinity; change of receptor profile; structure MOR affinity relationshipsstructure (σ1) affinity relationshipsStructure–activity relationshipHumansReceptors sigmaBenzopyransSpiro Compoundsspirocyclic compoundBinding siteMOR affinity030304 developmental biologybenzopyranbenzofuransσ1 receptor ligandBinding Sitesspirocyclic compoundsreceptor selectivitystructure MOR affinity relationshipsdocking studiesbenzofuranopioid receptorX-ray crystal structuremolecular dynamics0104 chemical sciencesProtein Structure Tertiary010404 medicinal & biomolecular chemistrychemistrySalt bridgeσ1 antagonistic activity
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CCDC 604222: Experimental Crystal Structure Determination

2007

Related Article: K.Ejsmont, R.Gajda, M.Makowski|2007|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|63|o80|doi:10.1107/S0108270106052590

t-Butoxycarbonylglycyl-dehydroalanyl-glycine methyl esterSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1444032: Experimental Crystal Structure Determination

2016

Related Article: Fares Ibrahim Amr, Carlos Vila, Gonzalo Blay, M. Carmen Muñoz and José R. Pedro|2016|Adv.Synth.Catal.|358|1583|doi:10.1002/adsc.201600036

t-butyl (1-benzyl-5-chloro-3-(34-dimethyl-5-oxo-1-phenyl-45-dihydro-1H-pyrazol-4-yl)-2-oxo-23-dihydro-1H-indol-3-yl)carbamateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2092891: Experimental Crystal Structure Determination

2021

Related Article: Laura Carceller-Ferrer, Carlos Vila, Gonzalo Blay, M. Carmen Muñoz, José R. Pedro|2021|Org.Lett.|23|7391|doi:10.1021/acs.orglett.1c02571

t-butyl {1-(methoxymethyl)-3-[2-(3-methyl-5-oxo-1-phenyl-15-dihydro-4H-pyrazol-4-ylidene)propyl]-2-oxo-23-dihydro-1H-indol-3-yl}carbamateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1522803: Experimental Crystal Structure Determination

2017

Related Article: Aino J. Karhu, Juho Jämsä, J. Mikko Rautiainen, Raija Oilunkaniemi, Tristram Chivers and Risto S. Laitinen|2017|Z.Anorg.Allg.Chem.|643|495|doi:10.1002/zaac.201700031

t-butyl(chloroselanyl)selenamidous chlorideSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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Efficient Time Integration of Maxwell's Equations with Generalized Finite Differences

2015

We consider the computationally efficient time integration of Maxwell’s equations using discrete exterior calculus (DEC) as the computational framework. With the theory of DEC, we associate the degrees of freedom of the electric and magnetic fields with primal and dual mesh structures, respectively. We concentrate on mesh constructions that imitate the geometry of the close packing in crystal lattices that is typical of elemental metals and intermetallic compounds. This class of computational grids has not been used previously in electromagnetics. For the simulation of wave propagation driven by time-harmonic source terms, we provide an optimized Hodge operator and a novel time discretizati…

ta113crystal structureElectromagneticsDiscretizationApplied Mathematicsta111Mathematical analysisFinite differenceFinite-difference time-domain methodDegrees of freedom (statistics)harmonic Hodge operatordiscrete exterior calculusmesh generationComputational Mathematicssymbols.namesakeDiscrete exterior calculusMaxwell's equationsMaxwell's equationsMesh generationnonuniform time discretizationsymbolsMathematicsSIAM Journal on Scientific Computing
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Structural Evolution of Atomically Precise Thiolated Bimetallic [Au12+nCu32(SR)30+n]4– (n = 0, 2, 4, 6) Nanoclusters

2014

A series of all-thiol stabilized bimetallic Au-Cu nanoclusters, [Au(12+n)Cu32(SR)(30+n)](4-) (n = 0, 2, 4, 6 and SR = SPhCF3), are successfully synthesized and characterized by X-ray single-crystal analysis and density functional theory (DFT) calculations. Each cluster consists of a Keplerate two-shell Au12@Cu20 core protected by (6 - n) units of Cu2(SR)5 and n units of Cu2Au(SR)6 (n = 0, 2, 4, 6) motifs on its surface. The size and structural evolution of the clusters is atomically controlled by the Au precursors and countercations used in the syntheses. The clusters exhibit similar optical absorption properties that are not dependent on the number of surface Cu2Au(SR)6 units. Although DFT…

ta114ChemistrySuperatomGeneral ChemistryCrystal structureElectronic structureBiochemistryCatalysisNanoclustersCrystallographyColloid and Surface ChemistryNanocrystalCluster (physics)Density functional theoryta116Bimetallic stripJournal of the American Chemical Society
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A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters.

2016

We present transferable AMBER-compatible force field parameters for thiolate-protected gold nanoclusters. Five different sized clusters containing both organo-soluble and water-soluble thiolate ligands served as test systems in MD simulations, and parameters were validated against DFT and experimental results. The cluster geometries remain intact during the MD simulations in various solvents, and structural fluctuations and energetics showed agreement with DFT calculations. Experimental diffusion coefficients and crystal structures were also reproduced with sufficient accuracy. The presented parameter set contains the minimum number of cluster-specific parameters enabling the use of these p…

ta114Chemistrythiolate ligands02 engineering and technologyCrystal structure010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesMolecular mechanicsForce field (chemistry)0104 chemical sciencesComputer Science ApplicationsNanoclustersComputational chemistryChemical physicsCluster (physics)Physical and Theoretical Chemistry0210 nano-technologyta116gold nanoclustersJournal of chemical theory and computation
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Electronic Structure and Optical Properties of the Intrinsically Chiral 16-Electron Superatom Complex [Au20(PP3)4]4+

2014

The recently solved crystal structure of the [Au20(PP3)4]Cl4 cluster (PP3: tris(2-(diphenylphophino)ethyl)phosphine) is examined using density functional theory (DFT). The Au20 core of the cluster is intrinsically chiral by the arrangement of the Au atoms. This is in contrast to the chirality of thiolate-protected gold clusters, in which the protecting Au-thiolate units are arranged in chiral patterns on achiral cores. We interpret the electronic structure of the [Au20(PP3)4]Cl4 cluster in terms of the superatom complex model. The 16-electron cluster cannot be interpreted as a dimer of 8-electron clusters (which are magic). Instead, a superatomic electron configuration of 1S(2) 1P(6) 1D(6) …

ta114Condensed matter physicsAbsorption spectroscopyChemistrySuperatomCrystal structureElectronic structureCrystallographyCluster (physics)Density functional theoryElectron configurationPhysical and Theoretical ChemistryChirality (chemistry)ta116The Journal of Physical Chemistry A
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