Catena-Poly[[copper(I)-micro-2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine] hexafluoridophosphate acetonitrile monosolvate] from single-crystal synchrotron data

The title complex, {[Cu(C21H13N5S 2)]PF6·CH3CN}n, was formed immediately on adding together a methanol solution containing copper(I) ions and a methanol solution of 2,6-bis[4-(pyridin-2-yl)thiazol-2-yl]pyridine. Crystallographic studies of the complex r

Synthesis and crystal structure of unexpected (1S,4R,5R,6S)-4-cyano-2,2,6-trimethyl-3-azabicyclo[3.3.1]nonan-6-yl acetate

The reaction of (-)-β-pinene with KCN under a mild bridged Ritter reaction gave (1S,5R,6S)-2,2,6-trimethyl-3-aza-bicyclo[3.3.1]non-3-en-6-yl acetate that subsequently reacted to provide an unexpected (1S,4R,5R,6S)-4-cyano-2,2,6-trimethyl-3-azabicyclo[3.3.1]nonane-6-yl acetate. The structure of the compound was determined by high-resolution mass spectrometry, and IR and NMR spectroscopy and confirmed by single crystal X-ray crystallography. The compound crystallises in the monoclinic P21 space group, with unit cell parameters a 8.6120 (17), b 7.4570 (15), c 11.189 (2) Å, and β 110.16 (3)°

Intramolecular H⋯S interactions in metal di-(isopropyl)dithiocarbamate complexes

© 2016 The Royal Society of Chemistry. Networks of C-H⋯S interactions have been discovered within the molecular structure of sodium di-(isopropyl)dithiocarbamate pentahydrate with the formula Na(C7H14NS2)·5H2O, revealed by single crystal X-ray diffraction. These interactions have also been investigated by ab initio and Hirshfeld surface analyses which show that the electron density is not symmetrical about the molecule. NMR spectroscopy in solution and solid the state showed temperature dependent restricted rotation of the isopropyl groups, which is attributed to the intramolecular C-H⋯S interactions. The ubiquitous nature of C-H⋯S intramolecular interactions in this class of compound is evident in the structures of other di-(isopropyl)dithiocarbamate complexes deposited in the CSD. In general, the restricted rotation in di-(isopropyl)dithiocarbamate complexes can be directly attributed to intramolecular C-H⋯S interactions, which subsequently influence the geometry in association with steric repulsion factors

7α,15α-Dibromo-8,16-diphenyl-6,7,14,15-tetra­hydro-6α,14α-epithio­cyclo­octa­[1,2-b:5,6-b′]diquinoline deuterochloro­form solvate

In the racemic title compound, C34H22Br2N2S·CDCl3, pairs of diquinoline host mol­ecules form centrosymmetric brick-like dimers utilizing three different aryl edge-to-face inter­actions (EF1–3). The dimeric (EF)6 (i.e. 2 × EF1–3) building blocks pack with the deuterochloro­form guest mol­ecules positioned near each of their corners. The Cl atoms of the latter are disordered over two sets of sites in a 0.53 (2):0.47 (2) ratio

An alkaloid-like 3-azabicyclo[3.3.1]non-3-ene library obtained from the bridged Ritter reaction

© 2016 Elsevier Ltd A small, diverse library of novel alkaloid-like compounds was synthesised using the bridged Ritter reaction with (−)-β-pinene and subsequent scaffold derivatisation. Structural diversity was achieved by varying the nitrile used in the reaction and thus provided an understanding of the influence nitriles have on the reaction outcome; it was determined that more nucleophilic nitriles, gave higher yields. Steric factors also determined the selectivity of scaffold types produced, with larger groups producing predominantly alkene products. X-ray crystallography and attempts to derivatise the imines obtained from the bridged Ritter reaction, highlighted the way the imino nitrogen reacted either not at all or in a stereospecific mannor, due to crowding by adjacent substituents. As the compounds contain either the 3-azabicyclo[3.3.1]nonane or 3-azabicyclo[3.3.1]non-3-ene core architecture, they will also be explored for their biological properties, due to the prevalence of bioactive alkaloids containing these core structures

(3R,4S,5S,8S,10R,13R)-3-Hy­droxy­kaura-9(11),16-dien-18-oic acid

The title compound, C20H28O3, was isolated during our investigation into the chemical composition and pharmacological activity of Centipeda cunninghamii (DC.) A. Braun & Asch. (Asteraceae). The enanti­opure compound, a diterpene with a carbon skeleton, is composed of three six- and one five-membered rings in chair, twist-boat, half-chair and envelope conformations, respectively. Each mol­ecule makes one intra- and one inter­molecular O—H⋯O hydrogen bond in the crystal lattice, forming hydrogen-bonded chains along [010]. The absolute configuration of the compound was assigned on the basis of optical rotation measurements

Comparação entre diferentes equações antropométricas e a pletismografia para estimar o percentual de gordura de atletas masculinos de Taekwondo

TCC (Graduação) - Universidade Federal de Santa Catarina. Centro de Desportos. Educação Física - Bacharelado.O Taekwondo é um esporte de combate oriundo da Coréia, atualmente integrao quadro de esportes olímpicos, no qual tem suas lutas divididas por categorias de peso, que possui como principal característica os chutes, estes, que são definidos por fatores físicos e que correspondem a 98% dos gestos do combate. Por ser um esporte intermitente, solicita alta preparação física durante a competição, no qual uma luta tem duração aproximada de 8 min, e pelas mudanças ocorridas nos últimos anos, fez com que a antropometria dos atletas fosse um fator decisivo no resultado de uma luta. Pela falta de um protocolo qualificado, específico e válido para avaliar a composição corporal destes atletas, o presente estudo tem como objetivo verificar quais equações antropométricasapresenta maior correlação quando correlacionado com o método de pletismografia por deslocamento de ar para avaliação dopercentual de gordura de atletas masculinos de Taekwondo. Participaram da pesquisa 11 atletas de Taekwondo com idade entre 16 e 30 anos, que foram avaliados por meio de medidas antropométricas de dobras cutâneas, circunferências e perímetros e pelo método de referência pletismografiapor deslocamento de ar. Posteriormente analisou-se a correlação entre a pletismografia por deslocamento de ar e as equações antropométricas.Das nove equações utilizadas seis não apresentaram diferença significativa (p>0,05) com relação à pletismografiapor deslocamento de ar. Dentre estas, três equações apresentaram grande correlação e duas delas apresentaram correlação muito grande com r=914. Devido as características, Whiterset al. (1987) foi considerada a mais adequada para avaliar o %G de atletas masculinos de Taekwondo

A detailed review on current status of energy efficiency improvement in the Swiss industry sector

While quantitative methods for tracking the evolution of energy efficiency (EE) in industry do exist, these cannot always be directly applied, mainly due to lack of data on physical activity levels, as encountered in Switzerland. Therefore, a bottom-up method is developed and tested for estimating the sectoral physical activity levels in Switzerland. On this basis, sector-specific EE indices are determined. The results show that during the period 2009–2016, EE improved most in the paper sector (3.3% p.a.), followed by minerals (2.3% p.a.) and food (1.6% p.a.) sectors while the levels have remained approximately unchanged in chemical and metal sectors. Furthermore, the annual change in final energy demand was decomposed into changes of physical production, price levels and EE. The analysis concluded that only the food sector performed well according to all performance indicators. The detailed analysis of the Swiss target agreements’ data has revealed major final energy savings in chemical and food sectors during the period 2000–2016. Among the different categories of EE measures, process related measures have proven to yield the highest energy savings across all sectors. The results indicate the successful implementation of EE measures in Swiss industry, favored by the relatively strict Swiss regulatory framework and its target agreement mechanism