The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam
(2023) In Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 79. p.330-335- Abstract
Crystalline magnesium stearate has been extensively used as an additive in pharmaceutical and other industries for decades. However, the lack of suitably large crystals has hindered the determination of the crystal structure and thereby a more fundamental understanding of the structure-functionality relationship. Presented here is the structure of magnesium stearate trihydrate as determined from X-ray diffraction data of a micrometre-sized single crystal measured at a fourth-generation synchrotron facility. Despite the small size of the single crystals and the weak diffraction, it was possible to determine the positions of the non-hydrogen atoms reliably. Periodic dispersion-corrected density functional theory calculations were used to... (More)
Crystalline magnesium stearate has been extensively used as an additive in pharmaceutical and other industries for decades. However, the lack of suitably large crystals has hindered the determination of the crystal structure and thereby a more fundamental understanding of the structure-functionality relationship. Presented here is the structure of magnesium stearate trihydrate as determined from X-ray diffraction data of a micrometre-sized single crystal measured at a fourth-generation synchrotron facility. Despite the small size of the single crystals and the weak diffraction, it was possible to determine the positions of the non-hydrogen atoms reliably. Periodic dispersion-corrected density functional theory calculations were used to obtain the positions of the hydrogen atoms playing an important role in the overall organization of the structure via a hydrogen-bond network.
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- author
- Herzberg, Mikkel ; Rekis, Toms ; Støttrup Larsen, Anders ; Gonzalez, Ana LU ; Rantanen, Jukka ; Østergaard Madsen, Anders and Reddy, C. M.
- organization
- publishing date
- 2023-07
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- magnesium stearate trihydrate, molecular crystals, pharmaceutical solids
- in
- Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
- volume
- 79
- pages
- 6 pages
- publisher
- Wiley-Blackwell
- external identifiers
-
- pmid:37427850
- scopus:85168081090
- ISSN
- 2052-5192
- DOI
- 10.1107/S2052520623005607
- language
- English
- LU publication?
- yes
- id
- 7797c895-5b0e-4ea1-8381-e68106b4f7bc
- date added to LUP
- 2023-11-02 13:44:28
- date last changed
- 2024-04-19 03:29:03
@article{7797c895-5b0e-4ea1-8381-e68106b4f7bc,
abstract = {{<p>Crystalline magnesium stearate has been extensively used as an additive in pharmaceutical and other industries for decades. However, the lack of suitably large crystals has hindered the determination of the crystal structure and thereby a more fundamental understanding of the structure-functionality relationship. Presented here is the structure of magnesium stearate trihydrate as determined from X-ray diffraction data of a micrometre-sized single crystal measured at a fourth-generation synchrotron facility. Despite the small size of the single crystals and the weak diffraction, it was possible to determine the positions of the non-hydrogen atoms reliably. Periodic dispersion-corrected density functional theory calculations were used to obtain the positions of the hydrogen atoms playing an important role in the overall organization of the structure via a hydrogen-bond network.</p>}},
author = {{Herzberg, Mikkel and Rekis, Toms and Støttrup Larsen, Anders and Gonzalez, Ana and Rantanen, Jukka and Østergaard Madsen, Anders and Reddy, C. M.}},
issn = {{2052-5192}},
keywords = {{magnesium stearate trihydrate; molecular crystals; pharmaceutical solids}},
language = {{eng}},
pages = {{330--335}},
publisher = {{Wiley-Blackwell}},
series = {{Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials}},
title = {{The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam}},
url = {{http://dx.doi.org/10.1107/S2052520623005607}},
doi = {{10.1107/S2052520623005607}},
volume = {{79}},
year = {{2023}},
}