A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of <scp>l</scp>-tyrosine-Reference-Cited by-同舟云学术

A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure of a new polymorph of l-tyrosine

Published:2022 Issue:18 Volume:13 Page:5277-5288
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Smalley Christopher J. H.¹^ORCID,Hoskyns Harriet E.¹,Hughes Colan E.¹^ORCID,Johnstone Duncan N.²,Willhammar Tom³^ORCID,Young Mark T.⁴^ORCID,Pickard Christopher J.²⁵,Logsdail Andrew J.⁶^ORCID,Midgley Paul A.²,Harris Kenneth D. M.¹^ORCID

Affiliation:

1. School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, Wales, UK

2. Department of Materials Science, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, England, UK

3. Department of Materials and Environmental Chemistry, Stockholm University, Svante Arrhenius väg 16C, 106 91 Stockholm, Sweden

4. School of Biosciences, Cardiff University, Cardiff CF10 3AX, Wales, UK

5. Advanced Institute for Materials Research, Tohoku University 2-1-1 Katahira, Aoba, Sendai, 980-8577, Japan

6. Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, Wales, UK

Abstract

A new polymorph of l-tyrosine is reported, with the crystal structure determined by combined analysis of 3D-ED data and powder XRD data, augmented by information from periodic DFT-D calculations and solid-state 13C NMR data.

Funder

Vetenskapsrådet

Engineering and Physical Sciences Research Council

UK Research and Innovation

Cardiff University

Biotechnology and Biological Sciences Research Council

University of Warwick

Advantage West Midlands

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry