Volodin, A. D. and Vologzhanina, A. V. and Peresypkina, E. V. and Korlyukov, A. A. (2024) Conformational Polymorphism of Elsulfavirine Sodium Salt. JOURNAL OF STRUCTURAL CHEMISTRY, 65 (2). pp. 412-421. ISSN 0022-4766, 1573-8779
Full text not available from this repository. (Request a copy)Abstract
The X-ray diffraction analysis of two polymorphs of sodium (cis)-N-((4-(2-(4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl)acetamido)-3-chlorophenyl)sulfonyl)propioimide shows that the organic anion in them is in elongated and globular conformations. Both conformations are characterized by the absence of strong intramolecular interactions. According to the quantum chemical study, both the isolated anion in the globular conformation and the polymorph containing it are more thermodynamically stable, and the difference in free energies of the polymorphs increases with temperature, which is explained by the role of the entropy factor. The elongated conformation is stabilized in the crystal by interanionic Hal horizontal ellipsis pi interactions and stacking interactions involving the phenyl groups.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; NAPHTHALENE; CRYSTALS; MOTION; non-nucleoside HIV protease inhibitor; polymorphism; X-ray diffraction; quantum chemical calculations; thermodynamic parameters of polymorphs; conformational analysis |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 04 Dec 2025 08:53 |
| Last Modified: | 04 Dec 2025 08:53 |
| URI: | https://pred.uni-regensburg.de/id/eprint/64339 |
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