Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene
The data are supplemental materials for the article entitled "Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene" authored by M. Hanine et al. The data contains: - Atomistic configurations of the formed PAH ...
Phytomanagement - Tavazzano (IT)
In the frame of the NETFIB project, the project partners study the production of nettle in agro-forestry systems, within a poplar-phytomanaged plantation, aiming at lowering the impact of degradation of polluted sites while maximazing ecosystem services. The objective of the production of the ...
In vivo skin anisotropy dataset for a young man (28 years old) by annular suction
The aim of our study is to characterize the anisotropic and viscoelastic behavior of the skin. Thus, a campaign of in vivo ring suction tests was conducted using the CutiScan®CS100 device from Courage and Khazaka electronics. 30 tests were performed on the anterior forearm of a 28-year-old Caucasian ...
New spiropyrrolothiazole derivatives bearing an oxazolone moiety as potential antidiabetic agent: Design, synthesis, crystal structure, Hirshfeld surface analysis, ADME and molecular docking studies
In a sustained search for novel and effective antihyperglycemics, a new series of fifteen isomeric oxazolone-fused dispiropyrrolothiazoles resulting from one-pot three component reaction between L-4-thiazolidine carboxylic acid, arylidene-oxazolones and isatin (or acenaphthenequinone) has been ...
Antimicrobial Activity and DFT Studies of a Novel Set of Spiropyrrolidines Tethered with Thiochroman-4-one/Chroman-4-one Scaffolds
A novel series of 14 spiropyrrolidines bearing thiochroman-4-one/chroman-4-one, and oxindole/acenaphthylene-1,2-dione moieties were synthesized and characterized by spectroscopic techniques, as well as by three X-ray diffraction studies, corroborating the stereochemistry. Quantum chemical ...
Synthesis, antidiabetic activity and molecular docking study of rhodanine-substitued spirooxindole pyrrolidine derivatives as novel α-amylase inhibitors
In a sustained search for novel α-amylase inhibitors for the treatment of type 2 diabetes mellitus (T2DM), we report herein the synthesis of a series of nineteen novel rhodanine-fused spiro[pyrrolidine-2,3′-oxindoles]. They were obtained by one-pot three component [3 + 2] cycloaddition of stabilized ...
Pressure-Temperature quantification of continental crustal hydration - Colorado Plateau
Data acquired in collaboration with the University of Boulder in Colorado (U.S.A.) for the understanding of the Colorado Plateau elevation. These data sets include mineralogical, petrological, chemical, pressure-temperature modelisation and density evolution.
Petrological data of melt-rock interactions in granulites (Salvador da Bahia, Brasil)
This project contains petrological data (multi-scale observations, analytical data, thermodynamic modeling) that aim at discussing the process of melt-rock interactions
Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters
Gas clathrate hydrate solid materials, ubiquitous in nature as found either on the ocean floor, permafrost on the Earth, or in extraterrestrial planets and comets, are also technologically relevant, for example, in energy storage or carbon dioxide sequestration. Nitrogen hydrate, in particular, is ...
1-(4-Formyl-2,6-dimethoxyphenoxy)-4-chlorobut-2-yne
A reaction of biomass-derived aldehyde synringaldehyde and half an equivalent of 1,4-dichlorobut-2-yne was attempted in order to obtain a bis-aldehyde with an alkyne spacer. The reaction was carried out in a basic media to effect bis O-alkylation, as described in literature for the preparation of ...
4′-(5-Methylfuran-2-yl)-2,2′:6′,2″-terpyridine: A New Ligand Obtained from a Biomass-Derived Aldehyde with Potential Application in Metal-Catalyzed Reactions
The new ligand 4′-(5-methylfuran-2-yl)-2,2′:6′,2″-terpyridine (1) was prepared in one step from 2-acetylpyridine and 5-methylfurfural. The latter is an aldehyde that can be readily obtained from biomass. The new terpyridine molecule was characterized by 1H and 13C-NMR spectroscopy as well as by ...
Diversity-oriented Synthesis of Spiropyrrolo[1, 2-a]isoquinoline Derivatives via Diastereoselective and Regiodivergent Three-component 1,3-Dipolar Cycloaddition Reactions: In vitro and in vivo Evaluation of the Antidiabetic Activity of Rhodanine Analogues
An efficient diastereoselective route is developed to get access to novel spiropyrrolo[1,2-a]isoquinoline-oxindole skeletons by a one-potthree-component [3 + 2] cycloaddition reaction of (Z)-5-arylidene-1,3-thiazolidine-2,4-diones, isatin derivatives, and 1,2,3,4-tetrahydroisoquinoline (THIQ). ...
Control of Structures and Emission Properties of (CuI)n 2-Methyldithiane Coordination Polymers
A structurally unique and strongly luminescent nonporous 3D coordination polymer (CP) [Cu8I8(methyldithiane)4]n, CP3, has been prepared in a quasi-anticipated manner from 2-methyl-1,3-dithiane, L1, and CuI. This CP incorporates an unprecedented Cu8I8 cluster built upon two side-fused open cubanes. ...
A Fused Poly(truncated rhombic dodecahedron)-Containing 3D Coordination Polymer: A Multifunctional Material with Exceptional Properties
The design of new and inexpensive metal-containing functional materials is of great interest. Herein is reported a unique thermochromic near-IR emitting coordination polymer, 3D-[Cu8I8(L1)2]n, CP2, which is formed when ArS(CH2)4SAr (L1, Ar = 4-C6H4OMe) reacts with 2 equiv of CuI in EtCN. In MeCN, ...
Crystal structure of di-[mu]-iodido-bis[bis(acetonitrile-[kappa]N)copper(I)]
The title compound, [Cu2I2(CH3CN)4], exhibits a centrosymmetric Cu2I2 core [Cu...Cu distance = 2.7482 (11) Å], the CuI atoms of which are further coordinated by four molecules of acetonitrile. The CuI atom has an overall distorted tetrahedral coordination environment evidenced by L-Cu-L angles (L ...
Crystal structure of di-[mu]-iodido-bis[(dimethyl sulfoxide-[kappa]O)(triphenylphosphane-[kappa]P)copper(I)]
The centrosymmetric dinuclear title compound, [Cu2I2(C2H6OS)2(C18H15P)2], represents the first example of a CuI complex ligated by an O-bound dimethyl sulfoxide ligand. In the crystal, the two tetrahedrally coordinated CuI atoms are bridged by two [mu]2-iodido ligands in an almost symmetrical ...
Crystal structure of the two-dimensional coordination polymer poly[di-μ-bromido-bis(μ-tetrahydrothiophene)dicopper(I)]
The polymeric title compound, [Cu2Br2(C4H8S)2]n, CP1, represents an example of a two-dimensional coordination polymer resulting from reaction of CuBr with tetrahydrothiophene (THT) in MeCN solution. The two-dimensional layers consist of two different types of rhomboid-shaped dinuclear ...
4,4″-Dichloro-4′-(2-thienyl)-2,2′:6′,2″-terpyridine
A new thiophene-substituted terpyridine derivative has been prepared and characterized. This ligand features a thiophene heterocycle (as an electrochemically polymerizable unit) as well as two chlorine atoms for further functionalization.
4′-(N-(Propan-1,2-dienyl)pyrrol-2-yl)-2,2′:6′,2″-terpyridine
A new pyrrole-substituted terpyridine derivative that possesses an allene moiety was obtained as an “unexpected” sole product during an attempt to alkylate the N-atom of pyrrole with propargyl bromide in order to obtain an alkyne-functionalized terpyridine.
4′-(5-n-Propylthiophen-2-yl)-2,2′:6′,2″-terpyridine
A new thiophene-substituted terpyridine derivative has been prepared through the reaction between 5-n-propylthiophene-2-carboxaldehyde and 2-acetylpyridine. This terpyridine derivative bears an alkyl chain linked via a thiophene heterocycle.
The Gaia catalogue of nearby stars
We provide the community with a large, well-characterised catalogue of objects in the solar neighbourhood. This is a primary benchmark for measuring and understanding fundamental parameters and descriptive functions in astronomy. We have produced a catalogue of 331 312 objects that we estimate ...
BIOTROPH - Molecular Ecology
A data set for the project ‘BIOTROPH’. The aim of this study was to estimate functional role of the taxonomic diversity of available resources in the field on trophic exposure of small mammals (wood mice ‘Apodemus sylvaticus’) to trace metals (TM; principally cadmium, lead and zinc). The data was ...
CECURE-Contamination of the Environment and Circulation in Urban and Rural areas of Echinococcus multilocularis
A copro-sample collection was created for the CECURE project. The aim of this study was to assess the relative role of carnivore hosts (mainly fox, dog, cat) in the speading and circulation of the parasite Echinococcus multilocularis in the urban and rural environnement in order to assess the ...
Genotypic and phenotypic evolution of a Pseudomonas aeruginosa ST395 strain during 11-year in hospital spread.
P. aeruginosa is an opportunistic pathogen responsible of hospital-acquired infections in immunocompromised patients. Although in-host evolution of P. aeruginosa is well documented, little is known about this pathogen evolution during its spread on a hospital scale. The high-risk multidrug resistant ...
Suretta nappe shear zones
The database "Suretta nappe shear zones" contains petrological, structural and microtextural data of millimetre-scale shear zones from the Roffna rhyolite (Suretta nappe, Eastern Alps, Switzerland). The data consist of structural orientations, optical and electronic images of the mineralogy of the ...
Access
Discipline
- Crystallography
- Environmental sciences
- Ecology
- Astronomy & astrophysics
- Chemistry, organic
- Geosciences, multidisciplinary
- Geology
- Microbiology
- Biodiversity conservation
- Materials science, multidisciplinary
- Geochemistry & geophysics
- Chemistry, inorganic & nuclear
- Water resources
- Mineralogy
- Archaeology
- Chemistry, physical
- Cell biology
- Physics, mathematical
- Paleontology
- Multidisciplinary sciences
- Meteorology & atmospheric sciences
- Parasitology
- Computer science, artificial intelligence
- Physics, atomic, molecular & chemical
- Agronomy
- Computer science, information systems
- Plant sciences
- Engineering, mechanical
- Biochemistry & molecular biology
- Mathematical & computational biology
- Materials science, characterization & testing
- Health care sciences & services
- Engineering, electrical & electronic
- Engineering, environmental
- Computer science, theory & methods
- Engineering, industrial
- Engineering, multidisciplinary
- Forestry
- Geography, physical
- Mycology
- Oncology
- Pathology
- Pharmacology & pharmacy
- Behavioral sciences
- Computer science, software engineering
- History
- Statistics & probability
- Infectious diseases
- Chemistry, analytical
- Genetics & heredity
- Cultural studies
- Polymer science
- Clinical neurology
- Chemistry, applied
- Anatomy & morphology
- Neuroimaging
- Neurosciences
- Nuclear science & technology
- Oceanography
- Zoology
- Operations research & management science
- Ornithology
- Biophysics
- Physics, condensed matter
- Asian studies
- Physics, multidisciplinary
- Physiology
- Anthropology
- Psychiatry
- Psychology
- Public, environmental & occupational health
- Reproductive biology
- Robotics
- Surgery
- Telecommunications
- Tropical medicine
- Energy & fuels
- Entomology
- Electrochemistry
- Humanities, multidisciplinary
- Limnology
- Marine & freshwater biology
- Materials science, biomaterials
- Dermatology
- Mechanics
- Medical informatics
- Computer science, hardware & architecture
- Communication
Structure
Collection
- Données de thèse
- Single-crystal X-ray structures
- Organic synthesis
- Microma
- Gaia
- PollenChrono
- Faults and shear zones
- Complex directed networks
- Données de thèse de Charles Henriot
- Données de thèse de Thomas Leydier
- CNR Echinococcoses
- Bioorganic synthesis
- Inorganic synthesis
- DATA-PHM
- Star formation
- Données de thèse de Alexandre Lhosmot
- Phytomanagement-Chrono
- Chimie des eaux-basse vallée de l'Ain
- Dynamique des orogènes anciennes
- Données de thèse de Paul Breugnot
- TNOs
- OMIV
- Elaboration des matériaux luminescents
- Bacilles à Gram négatif dans l'environnement
- Histoire des catastrophes
- Génomique bactérienne
- Aspergillus fumigatus
- Hydrogène
- Lipid model membranes
- Molecular dynamics
- Neuro group @ FEMTO-ST
- Organometallic complexes with metal-metal bonds
- Paleoparasitology
- Pile à combustible
- Road-side counts