Explanipedia

Using Solid-State NMR to Understand the Structure of Plant Cellulose Open

Rosalie Cresswell, Parveen Kumar Deralia, Yoshihisa Yoshimi, Tomohiro Kuga, Alberto Echevarría‐Poza , et al. · 2025

The structure of plant cellulose microfibrils remains elusive, despite the abundance of cellulose and its utility in industry. Using 2D solid-state NMR of ¹³C-labeled never-dried plants, six major glucose environments are resolv…

Transforming solid-state nuclear magnetic resonance towards a chemistry-ready technique Open

Romain Coulon, David Gajan, Wassilios Papawassiliou, Andrew J. Pell, Judith Schlagnitweit , et al. · 2025

Solid-state nuclear magnetic resonance (solid-state NMR) is an essential tool for probing local structure and dynamics in complex materials, yet its uptake in the broader chemistry community has remained limited by technical and operationa…

Investigating Cell Wall Diffusion in Wood Modified with Phenol Urea Formaldehyde Resin in Different Length Scales Open

Carlo Kupfernagel, Mohammed Rahman, Rosalie Cresswell, Morwenna Spear, A. J. Pitman , et al. · 2025

Wood modification using low molecular weight thermosetting resins improves the biological durability and dimensional stability of wood while avoiding increasingly regulated biocides. During the modification process, resin monomers diffuse …

Salt/Co‐Crystal Discrimination Made Easy by 17O Solid‐State NMR Open

I. Grosu, Dinu Iuga, Ben P. Tatman, Maria Miclăuş, Steven P. Brown , et al. · 2024

A 17 O solid‐state NMR method for salt/co‐crystal discrimination in binary compounds of carboxylic acids is presented. The method incorporates a quick and relatively inexpensive labelling protocol for mechanochemical 17 O enrichment of the…

New insights into the structure of cellulose in plant cell walls Open

Paul Dupree, Rosalie Cresswell, Parveen Kumar Deralia, Yoshihisa Yoshimi, R. Dupree , et al. · 2024

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) of ¹³C labelle…

Using solid-state NMR to understand the structure of plant cellulose Open

Rosalie Cresswell, Parveen Kumar Deralia, Yoshihisa Yoshimi, Steven P. Brown, Ray Dupree , et al. · 2024

The structure of plant cellulose microfibrils remains elusive, despite the abundance of cellulose and its utility in industry. Using 2D solid-state NMR of 13 C labelled never-dried plants, six major glucose environments are resolved which …

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

Zainab Rehman, Jairah Lubay, W. Trent Franks, Albert P. Bartók, Emily K. Corlett , et al. · 2024

The application of NMR crystallography to organic molecules is exemplified by case studies for a pharmaceutical salt and cellulose polymorphs.

NMR Crystallography in Pharmaceutical Development Open

Leslie P. Hughes, Patrick M. J. Szell, Helen Blade, Steven P. Brown · 2024

NMR crystallography is the combined use of experimental solid-state nuclear magnetic resonance (NMR) with density-functional theory (DFT) calculation of NMR parameters for a structure, as obtained, for example, by complementary diffraction…

Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data Open

Mohammed Rahman, Hugh R. W. Dannatt, Charles D. Blundell, Leslie P. Hughes, Helen Blade , et al. · 2024

The Δδ regression approach of Blade et al. [ J. Phys. Chem. A 2020, 124(43), 8959-8977] for accurately discriminating between solid forms using a combination of experimental solution- and solid-state NMR data with density functional…

Nuclear spin diffusion under fast magic-angle spinning in solid-state NMR Open

Ben P. Tatman, W. Trent Franks, Steven P. Brown, Józef R. Lewandowski · 2023

Solid-state nuclear spin diffusion is the coherent and reversible process through which spin order is transferred via dipolar couplings. With the recent increases in magic-angle spinning (MAS) frequencies and magnetic fields becoming routi…

Comparison of methods for 14N-1H recoupling in 14N-1H HMQC MAS NMR Open

Ben P. Tatman, Haritosh Modha, Steven P. Brown · 2023

¹H-detected ¹⁴N heteronuclear multiple-quantum coherence (HMQC) magic-angle-spinning (MAS) NMR experiments performed at fast magic-angle spinning (≥50 kHz) are finding increasing application, e.g., to pharmaceuticals.…

Spin Diffusion under Fast Magic-Angle Spinning in Solid-State NMR Open

Ben P. Tatman, W. Trent Franks, Steven P. Brown, Józef R. Lewandowski · 2023

Supporting data, scripts, and source code to go with the paper manuscript.

Spin Diffusion under Fast Magic-Angle Spinning in Solid-State NMR Open

Ben P. Tatman, W. Trent Franks, Steven P. Brown, Józef R. Lewandowski · 2023

Supporting data, scripts, and source code to go with the paper manuscript.

CCDC 2205098: Experimental Crystal Structure Determination Open

Zainab Rehman, W. Trent Franks, Bao D. Nguyen, Heather Frericks Schmidt, Garry Scrivens , et al. · 2023

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

Discovering the Solid-State Secrets of Lorlatinib by NMR Crystallography: To Hydrogen Bond or not to Hydrogen Bond Open

Zainab Rehman, W. Trent Franks, Bao N. Nguyen, Heather Frericks Schmidt, Garry Scrivens , et al. · 2023

Lorlatinib is an active pharmaceutical ingredient (API) used in the treatment of lung cancer. Here, an NMR crystallography analysis is presented whereby the single-crystal X-ray diffraction structure (CSD: 2205098) determination is complem…

Cover Feature: Exploring the Potential of Multinuclear Solid‐State 1H, 13C, and 35Cl Magnetic Resonance To Characterize Static and Dynamic Disorder in Pharmaceutical Hydrochlorides (ChemPhysChem 3/2023) Open

Patrick M. J. Szell, Zainab Rehman, Ben P. Tatman, Leslie P. Hughes, Helen Blade , et al. · 2023

The Cover Feature represents the concept of feeding pharmaceuticals into a hopper placed on top of a NMR magnet looking at the 35Cl nuclear isotope, and molecular conformations for promethazine, duloxetine and trifluoperazine, as studied i…

Spin Diffusion under Fast Magic-Angle Spinning in Solid-State NMR Open

Ben P. Tatman, W. Trent Franks, Steven P. Brown, Józef R. Lewandowski · 2023

Supporting data, scripts, and source code to go with the paper manuscript.

Elucidation of microbial lignin degradation pathways using synthetic isotope-labelled lignin Open

Awatif H. Alruwaili, Goran M. M. Rashid, Victoria Sodré, James Mason, Zainab Rehman , et al. · 2022

Pathways by which the biopolymer lignin is broken down by soil microbes could be used to engineer new biocatalytic routes from lignin to renewable chemicals, but are currently not fully understood.

Exploring the Potential of Multinuclear Solid‐State 1H, 13C, and 35Cl Magnetic Resonance To Characterize Static and Dynamic Disorder in Pharmaceutical Hydrochlorides Open

Patrick M. J. Szell, Zainab Rehman, Ben P. Tatman, Leslie P. Hughes, Helen Blade , et al. · 2022

Crystallographic disorder, whether static or dynamic, can be detrimental to the physical and chemical stability, ease of crystallization and dissolution rate of an active pharmaceutical ingredient. Disorder can result in a loss of manufact…

Eudicot primary cell wall glucomannan is related in synthesis, structure, and function to xyloglucan Open

Li Yu, Yoshihisa Yoshimi, Rosalie Cresswell, Raymond Wightman, Jan J. Łyczakowski , et al. · 2022

Hemicellulose polysaccharides influence assembly and properties of the plant primary cell wall (PCW), perhaps by interacting with cellulose to affect the deposition and bundling of cellulose fibrils. However, the functional differences bet…

CCDC 2106960: Experimental Crystal Structure Determination Open

Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft , et al. · 2022

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

CCDC 2106950: Experimental Crystal Structure Determination Open

Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft , et al. · 2022

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

CCDC 2106954: Experimental Crystal Structure Determination Open

Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft , et al. · 2022

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

CCDC 2106957: Experimental Crystal Structure Determination Open

Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft , et al. · 2022

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

CCDC 2106951: Experimental Crystal Structure Determination Open

Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft , et al. · 2022

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

CCDC 2106949: Experimental Crystal Structure Determination Open

Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft , et al. · 2022

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

CCDC 2106955: Experimental Crystal Structure Determination Open

Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft , et al. · 2022

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

CCDC 2106953: Experimental Crystal Structure Determination Open

Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft , et al. · 2022

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

CCDC 2106958: Experimental Crystal Structure Determination Open

Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft , et al. · 2022

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …

Combining X-ray and NMR Crystallography to Explore the Crystallographic Disorder in Salbutamol Oxalate Open

Aneesa J. Al-Ani, Patrick M. J. Szell, Zainab Rehman, Helen Blade, Helen P. Wheatcroft , et al. · 2022

Salbutamol is an active pharmaceutical ingredient commonly used to treat respiratory distress and is listed by the World Health Organization as an essential medicine. Here, we establish the crystal structure of its oxalate form, salbutamol…

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