Abstract
This study has demonstrated the use of crystallography, topology and graph set analysis in the description and classification of the complex hydrogen bonded network of triamterene. The aim is to give a brief overview of the methodology used to discuss the crystal structure of triamterene with a view to extending the study to include the solvates, cocrystals and salts of this compound.Graphical abstractOne of the structurally significant dimers (supramolecular synthons) of triamterene identified by this study
Highlights
The Directed Assembly Network, an EPSRC Grand Challenge Network, was created in 2010 to build a wide-reaching community of scientists, engineers and industrial members that includes chemists, biologists, physicists, chemical engineers, mathematicians and computer scientists with a view to solving some of the most important technological challenges over the 20–40 years through a structured programme of short, medium and long-term goals
Analysis of hydrogen bonding Interpretation of the hydrogen bonding in triamterene was carried out using a combination of hydrogen bond connectivity, topology and graph set analysis
Numbering scheme Given the molecular structure of triamterene shown in Scheme 1 it is anticipated that the hydrogen atoms of the 2, 4 and 7 amino groups (H2, H3, H4, H5, H6 and H7) will act as hydrogen bond donors and the pteridine ring nitrogen atoms (N1, N2, N3, N4, N5, N7 and N8) will act as hydrogen bond acceptors in the formation of a hydrogen-bonded crystal structure
Summary
The Directed Assembly Network, an EPSRC Grand Challenge Network, was created in 2010 to build a wide-reaching community of scientists, engineers and industrial members that includes chemists, biologists, physicists, chemical engineers, mathematicians and computer scientists with a view to solving some of the most important technological (academic and industrial) challenges over the 20–40 years through a structured programme of short, medium and long-term goals. The second theme involves controlling the nucleation and crystallization processes in the pharmaceutical and other fine chemical industries. The second theme aims to control the crystallization of active pharmaceutical ingredients (APIs) so. This study aims to contribute to the second theme by focussing on the ability of triamterene, which is on the WHO list of the most important drugs in the clinic worldwide, to form potential solid forms through an in-depth understanding of its crystal structure. The molecules of triamterene have been described as being linked by an intricate and unusual network of Hughes et al Chemistry Central Journal (2017) 11:63 hydrogen bonds [3] and this provides extra motivation for this study
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