Conformational polymorphism occurs when a compound crystallises in two polymorphs differing only in the relative orientations of flexible groups (e.g. Ritonavir).[cite]10.1039/D1SC06074K[/cite] At the Beilstein conference, Ian Bruno mentioned another type; tautomeric polymorphism, where a compound can crystallise in two forms differing in the position of acidic protons. Here I explore three such examples.
Posts Tagged ‘Ian Bruno’
Tautomeric polymorphism.
Thursday, June 1st, 2017Tags:Chemistry, chloroform solutions, Conformational isomerism, Crystal, crystallography, gas phase, Ian Bruno, Isomerism, Polymorphism, Ritonavir, S-centre, Tautomer
Posted in Chemical IT, crystal_structure_mining | No Comments »
Challenges in reliably representing the chemistry of crystal structures.
Monday, May 29th, 2017The title here is taken from a presentation made by Ian Bruno from CCDC at the recent conference on Open Science. It also addresses the theme here of the issues that might arise in assigning identifiers for any given molecule.
Tags:author, Bruno, chemical identifier, Digital Object Identifier, Ian Bruno, Identifier, InChI algorithm
Posted in Chemical IT | 2 Comments »
Conference report: OPEN SCIENCE AND THE CHEMISTRY LAB OF THE FUTURE
Tuesday, May 23rd, 2017This is taking place in the idyllic surroundings of the Niederwald forest, Rüdesheim, Germany. Here I highlight only aspects of the first three talks.
Tags:article processing charges, Bad Kreuznach, chemical shift, chemical terms, City: Rüdesheim, Country: Germany, Hesse, Hesse-Nassau, Ian Bruno, Jeremy Frey, Klaus Tochtermann, Leah McEwen, Martin Hicks, metadata tools, Niederwald, Niederwalddenkmal, Quotation, Rüdesheim, Rüdesheim am Rhein, Rüdesheim an der Nahe, Rheingau-Taunus-Kreis, Rhine, Richard Kidd, spectroscopy, States of Germany, Stuart Chalk, Technology/Internet
Posted in Chemical IT | 1 Comment »