Organic NMR crystallography: enabling progress for applications to pharmaceuticals and plant cell walls

Rehman, Zainab; Lubay, Jairah; Franks, W. Trent; Bartók, Albert P.; Corlett, Emily K.; Nguyen, Bao; Scrivens, Garry; Samas, Brian M.; Frericks-Schmidt, Heather; Brown, Steven P.

doi:10.1039/d4fd00088a

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2025

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Cited by 3 publications

References 114 publications

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Combining X-ray and NMR crystallography to explore the structural disorder in racemic propranolol hydrochloride

Szeleszczuk,

Bethanis,

Christoforides

et al. 2025

CrystEngComm

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Combining X-ray and NMR crystallography to explore the structural disorder in racemic propranolol hydrochloride

Szeleszczuk,

Bethanis,

Christoforides

et al. 2025

CrystEngComm

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show abstract

Spiers Memorial Lecture: NMR crystallography

Emsley

2025

Faraday Discuss.

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New insights into the structure of cellulose in plant cell walls

Cresswell,

Deralia,

Yoshimi

et al. 2024

Preprint

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The structure of native plant cellulose, despite its abundance and utility in industry, remains elusive. The cellulose structure of several species was studied using 2D solid-state Nuclear Magnetic Resonance (NMR) of13C labelled plants. Six major glucose environments were resolved which are common to the cellulose of poplar wood, spruce wood and grasses. The cellulose structure was maintained in isolated holo-cellulose nanofibrils, allowing more detailed characterisation. There are just two glucose environments within the fibril core which have the same NMR13C chemical shifts as tunicate cellulose Iβ. The third major glucose site with a carbon 4 shift near 89 ppm, previously assigned to the fibril interior, is one of four surface glucose environments. These advances allowed us to obtain a more accurate measure of the interior to surface ratio for poplar wood fibrils of 0.5, consistent with an 18 chain microfibril structure having 6 core and 12 surface chains.

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Organic NMR crystallography: enabling progress for applications to pharmaceuticals and plant cell walls

Abstract: The application of NMR crystallography to organic molecules is exemplified by two case studies. For the tosylate salt of the active pharmaceutical ingredient, Ritlectinib, solid-state NMR spectra are presented at...

Cited by 3 publications

References 114 publications

Combining X-ray and NMR crystallography to explore the structural disorder in racemic propranolol hydrochloride

Combining X-ray and NMR crystallography to explore the structural disorder in racemic propranolol hydrochloride

Spiers Memorial Lecture: NMR crystallography

New insights into the structure of cellulose in plant cell walls

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