Electron diffraction determines molecular absolute configuration in a pharmaceutical nanocrystal

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F19%3A00519611" target="_blank" >RIV/68378271:_____/19:00519611 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1126/science.aaw2560" target="_blank" >https://doi.org/10.1126/science.aaw2560</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1126/science.aaw2560" target="_blank" >10.1126/science.aaw2560</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electron diffraction determines molecular absolute configuration in a pharmaceutical nanocrystal

Popis výsledku v původním jazyce

Determination of the absolute configuration of organic molecules is essential in drug development and the subsequent approval process. We show that this determination is possible through electron diffraction using nanocrystalline material. Ab initio structure determination by electron diffraction has so far been limited to compounds that maintain their crystallinity after a dose of one electron per square angstrom or more. We present a complete structure analysis of a pharmaceutical cocrystal of sofosbuvir and L-proline, which is about one order of magnitude less stable. Data collection on multip le positions of a crystal and an advanced-intensity extraction procedure enabled us to solve the structure ab initio. We further show that dynamical diffraction effects are strong enough to permit unambiguous determination of the absolute structure of material composed of light scatterers.n

Název v anglickém jazyce

Electron diffraction determines molecular absolute configuration in a pharmaceutical nanocrystal

Popis výsledku anglicky

Determination of the absolute configuration of organic molecules is essential in drug development and the subsequent approval process. We show that this determination is possible through electron diffraction using nanocrystalline material. Ab initio structure determination by electron diffraction has so far been limited to compounds that maintain their crystallinity after a dose of one electron per square angstrom or more. We present a complete structure analysis of a pharmaceutical cocrystal of sofosbuvir and L-proline, which is about one order of magnitude less stable. Data collection on multip le positions of a crystal and an advanced-intensity extraction procedure enabled us to solve the structure ab initio. We further show that dynamical diffraction effects are strong enough to permit unambiguous determination of the absolute structure of material composed of light scatterers.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Science

ISSN

0036-8075

e-ISSN

—

Svazek periodika

364

Číslo periodika v rámci svazku

6441

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

3

Strana od-do

667-669

Kód UT WoS článku

000468551000030

EID výsledku v databázi Scopus

2-s2.0-85066439723