Structural relationships in the solid state of the anti-chagas agent (E)-phenylethenylbenzofuroxan

The crystal structure and the vibrational spectrum of a potential drug for Chagas`s disease treatment, the (E)-isomer of phenylethenylbenzofuroxan 1 (5(6)(E)-[(2-phenylethenyl)]benzo[1,2-c]1,2,5-oxadiazole N-oxide), are reported. In order to provide insights into structural relationships, quantum mechanical calculations were employed starting from crystal structure. These results have given theoretical support to state interesting structural features, such as the effect of some intermolecular contacts on the molecule conformation and the electronic delocalization decreasing through atoms of the benzofuroxan moiety. Furthermore, the MOGUL comparative analysis in the Cambridge Structural Database provided additional evidences on these structural behaviors of compound 1. Intermolecular contacts interfere on the intramolecular geometry, as, for instance, on the phenyl group orientation, which is twisted by 12.32(6)A degrees from the ethenylbenzofuroxan plane. The experimental Raman spectrum of compound 1 presents unexpected frequency shift and also anomalous Raman activities. At last, the molecule skeleton deformation and the characteristic vibrational modes were correlated by matching the experimental Raman spectrum to the calculated one.

On the relationships between molecular conformations and intermolecular contacts toward crystal self-assembly of mono-, di-, tri-, and tetra-oxygenated xanthone derivatives

Oxygenated xanthones have been extensively investigated over the years, but there are few reports concerning their crystal structure. Our chemical investigations of Brazilian plants resulted in the isolation of four natural products named 1-hydroxyxanthone (I), 1-hydroxy-7-methoxyxanthone (II), 1,5-dihydroxy-3-methoxyxanthone (III), and 1,7-dihydroxy-3,8-dimethoxyxanthone (IV). The structures of these compounds were established on the basis of single crystal X-ray diffraction. The xanthone nucleus conformation is essentially planar with the substituents adopting the orientations less sterically hindered. In addition, classical intermolecular hydrogen bonds (O-H center dot center dot center dot O) present in III and IV give rise to infinite ribbons. However, the xanthone I does not present any intermolecular hydrogen bonds, meanwhile the xanthone II presents only a non-classical one (C-H center dot center dot center dot O). The crystal packing of all xanthone structures is also stabilized by pi-pi interactions. The fingerprint plots, derived from the Hirshfeld surfaces, exhibited significant features of each crystal structures.

Denudation history of the Bocaina Plateau, Serra do Mar, southeastern Brazil: Relationships to Gondwana breakup and passive margin development

The Bocaina Plateau, which is situated on the eastern flank of the continental rift of southeastern Brazil, is the highest part of the Serra do Mar. Topographic relief in this area is suggested to be closely related to its complex tectono-magmatic evolution since the breakup of Western Gondwana and opening of the South Atlantic Ocean. Apatite fission track ages and track length distributions from 27 basement outcrops were determined to assess these hypotheses and reconstruct the denudation history of the Bocaina Plateau. The ages range between 303 +/- 32 and 46 +/- 5 Ma, and are significantly younger than the stratigraphic ages. Mean track lengths vary from 13.44 +/- 1.51 to 11.1 +/- 1.48 mu m, with standard deviations between 1.16 and 1.83 mu m. Contrasting ages within a single plateau and similar ages at different altitudes indicate a complex regional tectonothermal evolution. The thermal histories inferred from these data imply three periods of accelerated cooling related to the Early Cretaceous continental breakup, Early Cretaceous alkaline magmatism, and the Paleogene evolution of the continental rift of southeastern Brazil. The oldest fission track ages (>200 Ma) were obtained in the Serra do Mar region, suggesting that these areas were a long-lived source of sediments for the Parana, Bauru, and Santos basins. (C) 2010 International Association for Gondwana Research. Published by Elsevier B.V. All rights reserved.

Chemotaxonomic relationships in Celastraceae inferred from principal component analysis (PCA) and partial least squares (PLS)

This paper describes a chemotaxonomic analysis of a database of triterpenoid compounds from the Celastraceae family using principal component analysis (PCA). The numbers of occurrences of thirty types of triterpene skeleton in different tribes of the family were used as variables. The study shows that PCA applied to chemical data can contribute to an intrafamilial classification of Celastraceae, once some questionable taxa affinity was observed, from chemotaxonomic inferences about genera and they are in agreement with the phylogeny previously proposed. The inclusion of Hippocrateaceae within Celastraceae is supported by the triterpene chemistry.

Structure-activity relationships of hypervalent organochalcogenanes as inhibitors of cysteine cathepsins V and S

A new series of organotelluranes were synthesized and investigated, and the structure-activity relationships in cysteine proteases inhibition were determinated. It was possible to identify the relevance of structural components linked to the reactivity of these compounds as inhibitors. For example, dibromo-organotelluranes showed to be more reactive than dichloro-organotelluranes towards cysteine cathepsins V and S. Besides, no remarkable enantio-selectivity was verified. In general the achiral organotelluranes were more reactive than the chiral congeners against cysteine cathepsins V and S. A reactivity order for organochalcogenanes and cysteine cathepsins was proposed after the comparison of the inhibitory potencies of organotelluranes with the related organoselenanes. (C) 2011 Elsevier Ltd. All rights reserved.

Tourism and Arctic Observation Systems : exploring the relationships

The Arctic is affected by global environmental change and also by diverse interests from many economic sectors and industries. Over the last decade, various actors have attempted to explore the options for setting up integrated and comprehensive trans-boundary systems for monitoring and observing these impacts. These Arctic Observation Systems (AOS) contribute to the planning, implementation, monitoring and evaluation of environmental change and responsible social and economic development in the Arctic. The aim of this article is to identify the two-way relationship between AOS and tourism. On the one hand, tourism activities account for diverse changes across a broad spectrum of impact fields. On the other hand, due to its multiple and diverse agents and far-reaching activities, tourism is also well-positioned to collect observational data and participate as an actor in monitoring activities. To accomplish our goals, we provide an inventory of tourism-embedded issues and concerns of interest to AOS from a range of destinations in the circumpolar Arctic region, including Alaska, Arctic Canada, Iceland, Svalbard, the mainland European Arctic and Russia. The article also draws comparisons with the situation in Antarctica. On the basis of a collective analysis provided by members of the International Polar Tourism Research Network from across the polar regions, we conclude that the potential role for tourism in the development and implementation of AOS is significant and has been overlooked.

EXPLORING THE SPATIAL RELATIONSHIPS BETWEEN HUMAN-TIGER CONFILCTS IN PENINSULAR MALAYSIA AND SUMATRA

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Synoptic problem : an investigation of synoptic relationships

In recent years, the Synoptic Problem has become an important focus of New Testament scholarship. The Two-Document Hypothesis, although still widely accepted as the solution, has recently been challenged by a variety of source hypotheses, most notably the Griesbach hypothesis. In effect, the Synoptic Problem has become an open question for an increasing number of scholars. This project analyzes four significant pericopae, the Empty Tomb Tradition, the Kingdom Parables Discourse, the Synoptic Apocalypse, and the Transfiguration Narrative, in an attempt to determine priority and dependence among the synoptic Gospels. The study does not presuppose a particular source theory, although it does evaluate specific ones when applicable. The aim of the study is to conduct an analysis of a limited but representative amount of synoptic material in order to develop a working hypothesis concerning synoptic relationships.

Exploring The Spatial Relationships Between Human-Tiger Conflicts In Peninsular Malaysia and Sumatra

Large-carnivores and humans are increasingly in conflict as humans encroach on their natural territory. As a result, many large-carnivore species have become endangered due to habitat destruction, prey reduction and retaliatory killings from conflicts. No global internet database, however, exists to document, monitor and evaluate these conflicts, particularly to take advantage of the growing spatial resources available. Using human-tiger conflicts in Malaysia and Sumatra as a case study, this project explores how such a database could be created. GIS was used to conduct multiple analyses on the data obtained about these conflicts. We conclude that a database would require data to be compiled according to a protocol based on these spatial scales: Point, Sub-State Polygon and Provincial.

Exploratory study of corporate social responsibility: blogs as a communication tool to enhance company-stakeholders relationships

O conceito de responsabilidade social corporativa (RSE) evoluiu gradualmente do objetivo de satisfazer as expectativas dos acionistas para o cumprimento das expectativas das partes interessadas. Tornou-se um conceito amplamente aceitado e promovido como as empresas enfrentam maiores pressões de atores internos e externos para cumprir objetivos sociais maiores. Assim, elas cada vez mais comunicam sobre os esforços de responsabilidade social delas, a fim de fomentar a confiança e o envolvimento dos stakeholders. Mas o aumento da cidadania global e as novas tecnologias de informação e de comunicação – como as mídias sociaias – está criando uma paisagem desafiador para a comunicação RSE, se traduzindo em escrutínio e ceticismo do público. No entanto, também está criando novas oportunidades para as empresas compartilhar e interagir com as partes interessadas. O estudo analisa especificamente como os blogs corporativos dedicados à comunicação RSE conseguem melhorar as relações entre as empresas e as partes interessadas. Esta pesquisa exploratória da estrutura e das mensagens de 9 blogs corporativos, é baseada em um quadro de análise sobre comunicação RSE em plataformas de mídias sociais desenvolvido por Gomez e Chalmeta (2013). O quadro está melhorado e adaptado para blogs graças à literatura sobre comunicação RSE, mídias sociais e blogs corporativos. Os resultados demonstram que o uso de características de blogs como apresentação, conteúdo e interatividade, é diversificado e reflete estratégias diferentes de comunicação RSE. Blogs permitem às empresas aumentar a visibilidade da comunicação RSE, melhorar a credibilidade e a legitimidade dos esforços de responsabilidade social, e também trazer discussões com os stakeholders. No entanto, demonstramos que as características e recursos dos blogs raramente são totalmente desenvolvidos, sugerindo avenidas para a melhoria no campo da comunicação nas mídias sociais. Especificamente, o uso da interatividade para criar relações baseadas em diálogo entre empresas e stakeholders está até atrasado em relação à extensão das oportunidades oferecidas pelos blogs. Além disso, o grau de utilização das ferramentas de blogs determina a eficácia da comunicação de RSE 2.0 das empresas na criação de relações empresa-stakeholder.