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

Daniel Decato; Lukáš Palatinus; Andrea Stierle; Donald Stierle

doi:10.1107/S2053229624003061

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

Daniel Decato, Lukáš Palatinus, Andrea Stierle, Donald Stierle

Biomedical and Pharmaceutical Sciences

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	143-147
Number of pages	5
Journal	Acta Crystallographica Section C: Structural Chemistry
Volume	80
Issue number	Pt 5
DOIs	https://doi.org/10.1107/S2053229624003061
State	Published - May 1 2024

Keywords

Berkecoumarin
absolute structure determination
chromenone
coumarin
crystal structure
dynamical refinement
electron diffraction
microED
natural product

Access to Document

10.1107/S2053229624003061

Cite this

@article{49ea68b75b2f47b684124dca4a28bbc2,

title = "Absolute structure determination of Berkecoumarin by X-ray and electron diffraction",

abstract = "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.",

keywords = "Berkecoumarin, absolute structure determination, chromenone, coumarin, crystal structure, dynamical refinement, electron diffraction, microED, natural product",

author = "Daniel Decato and Luk{\'a}{\v s} Palatinus and Andrea Stierle and Donald Stierle",

note = "open access.",

year = "2024",

month = may,

day = "1",

doi = "10.1107/S2053229624003061",

language = "English",

volume = "80",

pages = "143--147",

journal = "Acta Crystallographica Section C: Structural Chemistry",

issn = "1600-5759",

publisher = "John Wiley \& Sons Inc.",

number = "Pt 5",

}

TY - JOUR

T1 - Absolute structure determination of Berkecoumarin by X-ray and electron diffraction

AU - Decato, Daniel

AU - Palatinus, Lukáš

AU - Stierle, Andrea

AU - Stierle, Donald

N1 - open access.

PY - 2024/5/1

Y1 - 2024/5/1

N2 - 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.

AB - 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.

KW - Berkecoumarin

KW - absolute structure determination

KW - chromenone

KW - coumarin

KW - crystal structure

KW - dynamical refinement

KW - electron diffraction

KW - microED

KW - natural product

UR - https://www.scopus.com/pages/publications/85192114055

U2 - 10.1107/S2053229624003061

DO - 10.1107/S2053229624003061

M3 - Article

C2 - 38598330

AN - SCOPUS:85192114055

SN - 1600-5759

VL - 80

SP - 143

EP - 147

JO - Acta Crystallographica Section C: Structural Chemistry

JF - Acta Crystallographica Section C: Structural Chemistry

IS - Pt 5

ER -

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

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this