An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
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This thesis is divided into three chapters. The first chapter is a review, which brings together the available information about the through space aromatic ring interactions from experimental, biological, and theoretical chemistry. The second chapter describes the syntheses of series of novel 9,10[1',4']-benzenoanthracenes and 9,10-propanoanthracenes. Different spectroscopic techniques are used to characterise the behaviour of the title compounds both in solution and in the solid phase. The rigid skeleton of the 9,10[1',4']-benzenoanthracenes allows the position of substituents to be determined unequivocally However, 9,10-propanoanthracenes have a flexible bridge which can flip over the aromatic moiety and thus interactions between the aromatic rings and different functional groups can be compared. A preliminary studies of the influence of solvation on the conformational eqilibria were also performed. A variety of spectroscopic techniques are used to characterize the interactions. These results have given some insight into hydrogen bonding to an aromatic system. The role of a through space interaction on 1H and 13C NMR spectra was also investigated. Chapter three provides a formal description of experimental results and procedures.
The reaction of benzaldehyde with methyl chloroacetate catalyzed with magnesium methoxide gave beside the expected methyl 2,3-epoxy-3-phenylpropanoate ( I ) also comparable amounts of methyl 2-hydroxy-3-methoxy-3-phenylpropanoate ( II ). The condensation was accompanied by a competing disproportionation of benzaldehyde giving methyl benzoate and benzyl alcohol. The course of the condensation reaction is discussed.
Background: In order to design concepts for a new general-purpose chemical format we analyzed the strengths and weaknesses of current formats for common chemical data. While the new format is discussed more in the next article, here we describe our software tools and two stage analysis procedure that supplied the necessary information for the development. The chemical formats analyzed in both stages were: CDX, CDXML, CML, CTfile and XDfile. In addition the following formats were included in the first stage only: CIF, InChI, NCBI ASN.1, NCBI XML, PDB, PDBx/mmCIF, PDBML, SMILES, SLN and Mol2. Results: A two stage analysis process devised for both XML (Extensible Markup Language) and non-XML formats enabled us to verify if and how potential advantages of XML are utilized in the widely used general-purpose chemical formats. In the first stage we accumulated information about analyzed formats and selected the formats with the most general-purpose chemical functionality for the second stage. During the second stage our set of software quality requirements was used to assess the benefits and issues of selected formats. Additionally, the detailed analysis of XML formats structure in the second stage helped us to identify concepts in those formats. Using these concepts we came up with the concise structure for a new chemical format, which is designed to provide precise built-in validation capabilities and aims to avoid the potential issues of analyzed formats. Conclusions: We believe our analysis methodology is potentially highly reusable and could be easily adapted even for domains outside the chemistry area. It is because the methodology and software tools will need only few changes, although analyzed formats and software quality requirements for a format will differ according to the given domain.
Selective examples of OH...arene, NH2...arene and C-HN[triple bond, length as m-dash]C weak interactions are presented using a flexible dibenzobicyclo[3.2.2]nonane scaffold for detection and comparative characterisation of non-covalent interactions in solution and solid states.
This report presents the outcome of extensive literature search on studies related to the chemistry and toxicity of glycoalkaloids and quinolizidine alkaloids in food and feed. The systematic literature search captures available scientific information published since 1950. 3,147 references were identified as potentially related to the chemistry and toxicity of glycoalkaloids in food and feed and 8,287 as potentially related to the chemistry and toxicity of quinolizidine alkaloids in food and feed. Upon screening of titles and abstracts of the candidates concerning glycoalkaloids, 1,645 were regarded as relevant, the number of included potentially relevant studies concerning quinolizidine alkaloids was 1,783. All included studies were characterised according to 10 different areas of interest of EFSA for further investigation.
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