Research Data Leeds Repository

Citation

Moldovan, Alexandru A. and Rosbottom, Ian and Ramachandran, Vasuki and Pask, Christopher M. and Olomukhoro, Oboroghene and Roberts, Kevin J. (2017) Dataset associated with 'Crystallographic Structure, Intermolecular Packing Energetics, Crystal Morphology and Surface Chemistry of Salmeterol Xinafoate (Form I)'. University of Leeds. [Dataset] https://doi.org/10.5518/155

Dataset description

Single crystals of salmeterol xinafoate (form I), prepared from slow cooled supersaturated propan-2-ol solutions, crystallize in a triclinic P1¯ symmetry with 2 closely related independent salt pairs within the asymmetric unit, with an approximately double-unit cell volume compared with the previously published crystal structure. Synthonic analysis of the bulk intermolecular packing confirms the similarity in packing energetics between the 2 salt pairs. The strongest synthons, as expected, are dominated by coulombic interactions. Morphologic prediction reveals a plate-like morphology, dominated by the {001}, {010}, and {100} surfaces, consistent with experimentally grown crystals. Although surface chemistry of the slow-growing {001} face comprises large sterically hindering phenyl groups, although weaker coulombic interactions still prevail from the alcohol group present on the phenyl and hydroxymethyl groups. The surface chemistry of the faster growing {010} and {100} faces are dominated by the significantly stronger cation/anion interactions occurring between the carboxylate and protonated secondary ammonium ion groups. The importance of understanding the cohesive and adhesive nature of the crystal surfaces of an active pharmaceutical ingredient, with respect to their interaction with other active pharmaceutical ingredient crystals and how that may affect formulation design, is highlighted.

Keywords:	X-ray diffraction; crystal structure; formulation design; lattice energy; molecular modelling; morphology; polymorphism; pulmonary drug delivery; salmeterol xinafoate; surface chemistry; synthonic engineering
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemical and Process Engineering
Related resources:	Location Type https://doi.org/10.1016/j.xphs.2016.11.016 Publication https://eprints.whiterose.ac.uk/108859/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	22 Feb 2017 08:41
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/122
Additional details Additional details Creators or authors: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Moldovan, Alexandru A. https://orcid.org/0000-0003-2776-3879 University of Leeds https://ror.org/024mrxd33 ror Rosbottom, Ian https://orcid.org/0000-0001-6342-3973 University of Leeds https://ror.org/024mrxd33 ror Ramachandran, Vasuki University of Leeds https://ror.org/024mrxd33 ror Pask, Christopher M. https://orcid.org/0000-0002-2241-5069 University of Leeds https://ror.org/024mrxd33 ror Olomukhoro, Oboroghene University of Leeds https://ror.org/024mrxd33 ror Roberts, Kevin J. https://orcid.org/0000-0002-1070-7435 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: EPSRC Grant numbers: EP/L015285/1 Publication date: 2017 Resource language: English Metadata language: English Publisher: University of Leeds Contact email: pmaam@leeds.ac.uk Last Modified: 20 Aug 2024 14:11

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Documentation

readme.txt [410B] readme.txt [410B] readme.txt [410B] Security: Anyone File name: readme.txt Content type: Documentation Mime-Type: text/plain File size: 410B

Data

Lattice Energy Calculations [669kB] Lattice Energy Calculations [669kB] Lattice Energy Calculations [669kB] Security: Anyone File name: LatticeCalculations_Limiting_Radius.zip Content type: Data Description: Files contained show the I/O of the lattice energy calculation to convergence. Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 669kB

Intrinsic Synthon Calculations [540kB] Intrinsic Synthon Calculations [540kB] Intrinsic Synthon Calculations [540kB] Security: Anyone File name: Intrinsic_Synthon_Calculations.zip Content type: Data Description: Files contained show Output of the Intrinsic Synthons. Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 540kB

Morphology Prediction Calculations [14MB] Morphology Prediction Calculations [14MB] Morphology Prediction Calculations [14MB] Security: Anyone File name: Morphology_Prediction.zip Content type: Data Description: Files contained show I/O of the morphology calculations Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 14MB

Surface Chemistry Calculations [2MB] Surface Chemistry Calculations [2MB] Surface Chemistry Calculations [2MB] Security: Anyone File name: Surface_Chemistry_Calculations.zip Content type: Data Description: Files contained show I/O of the surface chemistry calculations and extrinsic synthons Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

DSC/Optical Microscopy [4MB] DSC/Optical Microscopy [4MB] DSC/Optical Microscopy [4MB] Security: Anyone File name: DSC_OM.zip Content type: Data Description: Data featured in paper from the DSC and optical microscope Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 4MB

XRD [9MB] XRD [9MB] XRD [9MB] Security: Anyone File name: XRD.zip Content type: Data Description: Data featured in paper from the XRD Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 9MB