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- Title
Coumarin Derivatives: The Influence of Cycloalkyl Groups at the C-3 Position on Intermolecular Interactions—Synthesis, Structure and Spectroscopy.
- Authors
Szwaczko, Katarzyna; Kamiński, Daniel M.; Koziol, Anna E.
- Abstract
In this study, we explore the synthesis and solid-state characterization of four coumarin-3-carboxylic acid esters, each modified at the C-3 position with different cycloalkyl groups: cyclohexyl, menthyl, and iso-pulegyl. We conducted a detailed analysis of these compounds utilizing a variety of techniques such as a single-crystal X-ray diffraction, nuclear magnetic resonance (NMR), and Fourier-transform infrared (FTIR) spectroscopy. Additionally, we calculated the dipole moments for these molecules. Our findings include a thorough structural assessment, highlighting the role of noncovalent interactions through Full Interaction Maps and Hirshfeld surface analysis. This study reveals the critical influence of the weak C-H...O hydrogen bonds in determining the solid-state architecture of these esters, whereas π-π stacking interactions appear to be negligible among the studied derivatives.
- Subjects
COUMARINS; INTERMOLECULAR interactions; COUMARIN derivatives; NUCLEAR magnetic resonance; MOLECULAR magnetic moments; DIPOLE moments
- Publication
Crystals (2073-4352), 2024, Vol 14, Issue 2, p196
- ISSN
2073-4352
- Publication type
Article
- DOI
10.3390/cryst14020196