Absolute structure determination of Berkecoumarin by X-ray and electron diffraction

0585858 - FZÚ 2025 RIV GB eng J - Journal Article
Decato, D. - Palatinus, Lukáš - Stierle, A. - Stierle, D.
Absolute structure determination of Berkecoumarin by X-ray and electron diffraction.
Acta Crystallographica Section C-Structural Chemistry. Roč. 80, č. 5 (2024), s. 143-147. ISSN 2053-2296. E-ISSN 2053-2296
R&D Projects: GA ČR(CZ) GX21-05926X
Institutional support: RVO:68378271
Keywords : crystal structure * absolute structure determination * electron diffraction * microED * dynamical refinement * Berkecoumarin * chromenone * coumarin * natural product
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 0.8, year: 2022
Method of publishing: Open access

X-ray and electron diffraction methods independently identify the S-enantiomer of Berkecoumarin [systematic name: (S)-8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-2H-chromen-2-one]. Isolated from Berkeley Pit Lake Penicillium sp., Berkecoumarin is a natural product with a light-atom composition (C13H14O5) that challenges in-house absolute structure determination by anomalous scattering. This study further demonstrates the utility of dynamical refinement of electron-diffraction data for absolute structure determination.
Permanent Link: https://hdl.handle.net/11104/0353507