Abouhakim, H, Nilsson Lill, SO, Quayle, MJ et al. (3 more authors) (2020) The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate. Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials, 76 (2). pp. 275-284. ISSN 2052-5206
Abstract
The crystal structure of diaqua¬bis(omeprazolate)magnesium dihydrate (DABOMD) in the solid state has been determined using single-crystal X-ray diffraction. Single crystals of DABOMD were obtained by slow crystallization in ethanol with water used as an antisolvent. The crystal structure shows a dihydrated salt comprising a magnesium cation coordinating two omeprazolate anions and two water molecules (W1) that are strongly bound to magnesium. In addition, two further water molecules (W2) are more weakly hydrogen-bonded to the pyridine nitro¬gen atom of each omeprazolate anion. The crystal structure was utilized to estimate key material properties for DABOMD, including crystal habit and mechanical properties, which are required for improved understanding and prediction of the behaviour of particles during pharmaceutical processing such as milling. The results from the material properties calculations indicate that DABOMD exhibits a hexagonal morphology and consists of a flat slip plane through the (100) face. It can be classed as a soft material based on elastic constant calculation and exhibits a two-dimensional hydrogen-bonding framework. Based on the crystal structure, habit and mechanical properties, it is anticipated that DABOMD will experience large disorder accompanied by plastic deformation during milling.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2020 International Union of Crystallography. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | magnesium omeprazolate dihydrate; crystal structure; mechanical properties; crystal habit; attachment energy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Inorganic Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 12 May 2020 10:38 |
Last Modified: | 14 May 2020 01:20 |
Status: | Published |
Publisher: | Wiley |
Identification Number: | 10.1107/s2052520620001249 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:160279 |