ISIS Neutron and Muon Source Data Journal

Molecular interactions in amorphous paracetamol

Abstract: This is a resubmission of RB1820402, which has been terminated due to the inability to finalise the experiment within 5 years. This is due to problems of the D-lab providing deuterated sample (including set-back due to the fire). The appearance of multiple crystal forms is one of the bottlenecks in pharmaceutical formulation. To date the result of a crystallisation experiment cannot be predicted and we do not understand the influence of the amorphous phase (solution or melt) on the crystal form. A lot of attention has been paid to crystallisation from solution, which is currently the standard method in industry, whilst crystallisation from the melt has been widely neglected. However, this crystallisation pathway frequently leads to unique crystal forms that are not accessible through any other route. In this proposal we want to measure the melt phase of paracetamol, which presents the only path to obtain the metastable form III. By using SANDALS to obtain total scattering data and connected EPSR simulations, we will connect the molecular interactions in the melt with those in the crystal structure.

Principal Investigator: Dr Katharina Edkins
Experimenter: Dr Benjamin Vella
Experimenter: Miss Abbie Madden
Experimenter: Mr Runhui Fan
Local Contact: Dr Tom Headen
Local Contact: Dr Zachary Amato
Experimenter: Dr Terri-Louise Hughes
Experimenter: Mr Alexander Park

DOI: 10.5286/ISIS.E.RB2510359

ISIS Experiment Number: RB2510359

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Katharina Edkins et al; (2025): Molecular interactions in amorphous paracetamol, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510359

Data is released under the CC-BY-4.0 license.