The disordered structure of sparsentan: energy calculations for competing chain conformations
The crystalline form of sparsentan (SST) (systematic name: 2-{4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl}-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide), C<sub>32</sub>H<sub>40</sub>N<sub>4</sub>O<sub>5</sub>S, was produced and characterized using single-crystal and powder X-ray diffraction, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and IR spectroscopy. The SST molecule displays positional disorder in three different sections. Viability tests of alternative disorder models involved the calculation of energetic contributions to analyse each possible molecular conformation within its crystal environment and identify the energetically most favourable conformations in the lattice.
Authors
- Thomas Gelbrich (ORCID: https://orcid.org/0000-0002-5027-9690)
- Kristaps Saršu̅ns (ORCID: https://orcid.org/0000-0002-8692-7768)
- Doris E. Braun (ORCID: https://orcid.org/0000-0003-0503-4448)
Institutions
- Universität Innsbruck (AT)
- Christian Doppler Laboratory for Thermoelectricity (AT)
Publication Details
- Journal
- Acta Crystallographica Section C Structural Chemistry
- Published
- 2025-08-26
- DOI
- https://doi.org/10.1107/s2053229625007181
- Primary Topic
- S100 Proteins and Annexins
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Österreichische Nationalstiftung für Forschung, Technologie und Entwicklung
- Christian Doppler Forschungsgesellschaft
- Universität Innsbruck