A5041518134- Advanced NMR Techniques and Applications
- Solid-state spectroscopy and crystallography
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Molecular spectroscopy and chirality
- NMR spectroscopy and applications
- Metabolomics and Mass Spectrometry Studies
- Crystallography and molecular interactions
- Click Chemistry and Applications
- RNA and protein synthesis mechanisms
- Muon and positron interactions and applications
- Chemical Synthesis and Characterization
- Chemical Synthesis and Analysis
Pfizer (United Kingdom)
2024
University of Warwick
2017-2021
Coventry (United Kingdom)
2019-2020
Durham University
2018
The application of NMR crystallography to organic molecules is exemplified by two case studies. For the tosylate salt active pharmaceutical ingredient, Ritlectinib, solid-state spectra are presented at a
A single-crystal X-ray diffraction structure of a 1:1 cocrystal two fungicides, namely dithianon (DI) and pyrimethanil (PM), is reported [systematic name: 5,10-dioxo-5H,10H-naphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile-4,6-dimethyl-N-phenylpyrimidin-2-amine (1/1), C
Weak hydrogen bonds are increasingly hypothesized to play key roles in a wide range of chemistry from catalysis gelation polymer structure. Here, 15N/13C spin-echo magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) experiments applied "view" intermolecular CH···N bonding two selectively labeled organic compounds, 4-[15N] cyano-4'-[13C2] ethynylbiphenyl (1) and [15N3,13C6]-2,4,6-triethynyl-1,3,5-triazine (2). The synthesis 2-15N3,13C6 is reported here for the first time...
Abstract A growing number of approaches to “staple” α‐helical peptides into a bioactive conformation using cysteine cross‐linking are emerging. Here, the replacement l ‐cysteine with “cysteine analogues” in combinations different stereochemistry, side chain length and beta‐carbon substitution, is explored examine influence that thiol‐containing residue(s) has on target protein binding affinity well‐explored model system, p53–MDM2/MDMX, which constituted by interaction tumour suppressor p53...
A crystallographic study highlighting the benefits of a combined XRD and NMR approach in investigating both stability variation within an organic multicomponent crystal.
Abstract Heteronuclear multiple‐quantum coherence (HMQC) pulse sequences for establishing heteronuclear correlation in solid‐state nuclear magnetic resonance (NMR) between 35 Cl and 1 H nuclei chloride salts under fast (60 kHz) magic‐angle spinning (MAS) at high field (a Larmor frequency of 850 MHz) are investigated. Specifically, recoupling the Cl– dipolar interaction using rotary with phase inversion every rotor period or symmetry‐based SR4 2 compared. In our implementation population...
An NMR crystallography analysis is presented for four solid-state structures of pyridine fumarates and their cocrystals, using crystal deposited in the Cambridge Crystallographic Data Centre, CCDC. Experimental one-dimensional one-pulse 1H 13C cross-polarisation (CP) magic-angle spinning (MAS) nuclear magnetic resonance (NMR) two-dimensional 14N–1H heteronuclear multiple-quantum coherence MAS spectra are compared with gauge-including projector augmented wave (GIPAW) calculations chemical...
Abstract Single‐crystal X‐ray diffraction structures of the 5‐amino‐2‐methylpyridinium hydrogen fumarate salt have been solved at 150 and 300 K (CCDC 1952142 1952143). A base–acid–base–acid ring is formed through pyridinium‐carboxylate amine‐carboxylate bonds that hold together chains from hydrogen‐bonded ions. 1 H 13 C chemical shifts as well 14 N additionally depend on quadrupolar interaction are determined by experimental magic angle spinning (MAS) solid‐state nuclear magnetic resonance...
Zirconium tetramandelate (2-hydroxy-2-phenylacetate) has been used for selective gravimetric analysis of zirconium over 70 years. Herein its crystal structure is reported from synchrotron powder X-ray diffraction and 13C solid-state NMR. The complex a rare example isolated cations, rather than the clusters prevalent in aqueous solutions.