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Showing 1 to 20 of 50 for “"Crystallographic Data"”.
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Statistical analysis of crystallographic data
The Cambridge structural database (CSD) is a vast resource for crystallographic information. As of 1st January 2009 there are more than 469,611 crystal structures available in the CSD. This work is centred on a program dSNAP which has been developed at the University of Glasgow. dSNAP is a program …
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Hydrogen bond mediated self-assembly: Solid state structures and synthesis of building blocks
… structure do not interpenetrate. The Cambridge Crystallographic Data File (CCDF) was searched to determine the ratio of hydroxy bridge carboxylic acids to standard dimers. Standard dimers represented 93%, singly bridged dimers 1%, and doubly bridged dimers 6% of the total number of hits."
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Mechanistic Aspects of Enantioselective Complexation
… nuclear Overhauser enhancements, and X-ray crystallographic data provide support for the primary chiral recognition mechanism.
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Sulfur diimides and their tin(IV) complexes, and contributions to improved models for X-ray crystal structures
Modernization of X-ray crystallographic structure model refinement using NoSpherA2 and an extensive investigation of the chemical and electrochemical properties of sulfur diimides (SDIs) and their tin(IV) chloride complexes are described. NoSpherA2, an X-ray model refinement tool recently …
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Crystallographic refinement of thermal parameters using normal modes
… factors of protein structures derived from crystallographic data using normal mode vectors. We hypothesize that the intrinsic flexibility of a structure is largely responsible for the variability in atomic coordinates and can be modeled using normal modes. The package is written in C/C++ and …
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Synthesis of sesquiterpene-tropolones
… of epolone B is suggested based upon X-ray crystallographic data. The synthetic compounds were found to be cytotoxic to A459 and HCT116 cell lines. Current efforts are focused on synthesizing pycnidione in its correct relative stereochemical configuration. Future directions include …
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Total synthesis of macrocyclic bisbibenzyl natural products
… features is presented in Chapter 6, with full crystallographic data provided in the Appendix. A review of these and related bisbibenzyl natural products is presented in Chapter 1, including their isolation, characterisation, an overview of their biological activity and previous synthetic work. …
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Enzyme Architecture and Flexibility Affect DNA Topoisomerase I Function
… flexibility v affect enzyme sensitivity to CPT. Crystallographic data reveal a conserved Gly residue (located at the juncture between the flexible linker and C-terminal domains) that lies at one end of a short α-helix, which extends to the active site Tyr covalently linked to the DNA. However, in …
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Crystallographic studies of carbonic anhydrase isoforms and their complexes with inhibitors /
Crystallographic studies of carbonic anhydrase isoforms and their complexes with inhibitors The goal of this study was 1) to solve the crystal structures of the complexes of several CA isoforms with a series of sulfonamide inhibitors using X-ray crystallography technique, 2) to analyze the …
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Human Serum Albumin Characterisation and Binding Studies by Spectroscopic Techniques
… and the determination of meaningful crystallographic data and structure had proven difficult. The 1992 report concerned HSA crystals grown using zero gravity conditions. The objective of this project is the characterisation of recombinant and native HSA using Ultraviolet (UV) & …
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Elucidation of the Biosynthetic Pathway for 7-Deazapurines
… biosynthetic pathway, is explored based on X-ray crystallographic data of site directed QueD mutants containing bound substrate. Finally, hitherto unrecognized gene clusters that are likely devoted to the biosynthesis of 7-deazapurines other than queuosine are described.
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Synthesis, properties and applications of single-component anion-exchange materials
… infrared (ATR-FTIR) spectroscopy. Different crystallographic, electrochemical and spectroscopic parameters were analyzed to study properties like cation size and its effect in selectivity, morphology of thin films made from these salts, both in the surface and in the bulk of the film, and …
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Separation and purification of the resins in tallol
… reactions with various reagents, and pertinent crystallographic data.
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Biophysical Characterization of the vOTU Proteases from the CCHF and Dugbe Nairoviruses
… robust activity for Ub and ISG15. Likewise, the crystallographic data point to the primary structure of the vOTUs as the main driving force for divergence between nairovirus vOTU specificity.</p>
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IMPROVED SYNTHESIS OF 3-ARYL-ISOXAZOLES AS INTERMEDIATES FOR NOVEL G-QUADRUPLEX BINDING ANTI-TUMOR AGENTS
… the BHMS method. Included in this report is the crystallographic data for Ethyl 3-(10'-bromo-9'-anthracenyl)-5-methyl-4-isoxazolcarboxylate. As seen in the crystal structure of the chapter 2 title compound the isoxazole plane is nearly orthogonal to the plane of the anthracene; which is thought …
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IMPROVED SYNTHESIS OF 3-ARYL-ISOXAZOLES AS INTERMEDIATES FOR NOVEL G-QUADRUPLEX BINDING ANTI-TUMOR AGENTS
… the BHMS method. Included in this report is the crystallographic data for Ethyl 3-(10'-bromo-9'-anthracenyl)-5-methyl-4-isoxazolcarboxylate. As seen in the crystal structure of the chapter 2 title compound the isoxazole plane is nearly orthogonal to the plane of the anthracene; which is thought …
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Phosphor(V)-nitride durch Hochdruck-Hochtemperatur-Synthese
… temperature, was solved and the number of the crystallographically well characterized ternary phosphorus(V) nitrides was doubled from nine to eighteen. Especially the number of highly condensed nitridophosphates (molar ratio P : N > 1 : 2) could be raised from three to nine and a second …
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Potential Energy Surfaces for Intermolecular Proton Transfers in Crystalline Aspirin: A Computational Study
… fragment of aspirin from the experimental crystallographic data. Next, this fragment model was used with the chosen theoretical model to compute a potential energy surface of the proton transfer. Using this potential energy surface, reaction coordinates for the proton transfer were …
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General method for the synthesis of pseudodisaccharides. Diels-Alder approach to the synthesis of pseudodisaccharides
… are reported in Appendix I and the X-ray crystallographic data are presented in the Appendix II.
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