Redetermination of germacrone type II based on single-crystal X-ray data
Florian Meurer,
Michael Bodensteiner,
Iliyan Kolev
Affiliations
Florian Meurer
Faculty of Chemistry and Pharmacy, University of Regensburg, Universitaetsstrasse 31, 93053 Regensburg, Germany
Michael Bodensteiner
Faculty of Chemistry and Pharmacy, University of Regensburg, Universitaetsstrasse 31, 93053 Regensburg, Germany
Iliyan Kolev
Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Medical University `Prof. Dr. Paraskev Stoyanov' – Varna, 84 "Tzar Osvoboditel" Blvd, 9000 Varna, Bulgaria
The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C15H22O, are presented. The structural results are compared with a previous powder X-ray synchrotron study [Kaduk et al. (2022). Powder Diffr. 37, 98–104], revealing significant improvements in terms of accuracy and precision. Hirshfeld atom refinement (HAR), as well as Hirshfeld surface analysis, give insight into the intermolecular interactions of germacrone type II.
