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Lookup NU author(s): Daniil Baranov, Dr Agnieszka Bronowska, Dr Celine CanoORCiD, Dr Michael Carroll, Dr Paul Waddell
This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
© 2024 by the authors. N-(3-hydroxyphenyl)-3-methoxybenzamide was synthesised by amide coupling. After crystallisation, single-crystal X-ray diffraction revealed two distinct polymorphs of the compound: one in the orthorhombic space group Pna21 with one molecule in the asymmetric unit (Z′ = 1) and a second in the triclinic space group P-1 with two molecules in the asymmetric unit (Z′ = 2). A comparison of the structures reveals that the differences between the two can be attributed to conformational variations, disorder, and the dimensionality of the hydrogen bonding networks, with one forming a three-dimensional net and the other forming layers that exhibit approximate p21/b11 layer group symmetry. Molecular dynamics simulations and well-tempered metadynamics-enhanced sampling calculations provide insight into the transition of one polymorph into the other at room temperature. The efficiency of the crystal packing is assessed by a comparison of the densities and melting points of the two structures.
Author(s): Al-Rawe SK, Baranov D, Bronowska AK, Cano C, Carroll MA, Waddell PG
Publication type: Article
Publication status: Published
Journal: Crystals
Year: 2024
Volume: 14
Issue: 12
Online publication date: 12/12/2024
Acceptance date: 10/12/2024
Date deposited: 06/01/2025
ISSN (electronic): 2073-4352
Publisher: MDPI
URL: https://doi.org/10.3390/cryst14121070
DOI: 10.3390/cryst14121070
Data Access Statement: CCDC 2392575-2392576 contains the full crystallographic data for this article. These are available free of charge at www.ccdc.cam.ac.uk/data_request/cif, by emailing data_request@ccdc.cam.ac.uk or by contacting The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK; fax: +44 1223 336033. Further synthetic and spectroscopic details are available in the Supplementary Information.
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