Henry Rzepa's Blog Chemistry with a twist

June 1, 2017

Tautomeric polymorphism.

Conformational polymorphism occurs when a compound crystallises in two polymorphs differing only in the relative orientations of flexible groups (e.g. Ritonavir). 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.

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May 29, 2017

Challenges in reliably representing the chemistry of crystal structures.

The 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.

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May 23, 2017

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