The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam. / Herzberg, Mikkel; Rekis, Toms; Støttrup Larsen, Anders; Gonzalez, Ana; Rantanen, Jukka; Østergaard Madsen, Anders.

In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 79, 2023, p. 330-335.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Herzberg, M, Rekis, T, Støttrup Larsen, A, Gonzalez, A, Rantanen, J & Østergaard Madsen, A 2023, 'The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam', Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, vol. 79, pp. 330-335. https://doi.org/10.1107/S2052520623005607

APA

Herzberg, M., Rekis, T., Støttrup Larsen, A., Gonzalez, A., Rantanen, J., & Østergaard Madsen, A. (2023). The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 79, 330-335. https://doi.org/10.1107/S2052520623005607

Vancouver

Herzberg M, Rekis T, Støttrup Larsen A, Gonzalez A, Rantanen J, Østergaard Madsen A. The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2023;79:330-335. https://doi.org/10.1107/S2052520623005607

Author

Herzberg, Mikkel ; Rekis, Toms ; Støttrup Larsen, Anders ; Gonzalez, Ana ; Rantanen, Jukka ; Østergaard Madsen, Anders. / The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam. In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2023 ; Vol. 79. pp. 330-335.

Bibtex

@article{5cf38d1ad34d47c5989650d4a076d943,

title = "The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam",

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 obtain the positions of the hydrogen atoms playing an important role in the overall organization of the structure via a hydrogen-bond network.",

keywords = "magnesium stearate trihydrate, molecular crystals, pharmaceutical solids",

author = "Mikkel Herzberg and Toms Rekis and {St{\o}ttrup Larsen}, Anders and Ana Gonzalez and Jukka Rantanen and {{\O}stergaard Madsen}, Anders",

year = "2023",

doi = "10.1107/S2052520623005607",

language = "English",

volume = "79",

pages = "330--335",

journal = "Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials",

issn = "2052-5192",

publisher = "Wiley",

}

RIS

TY - JOUR

T1 - The structure of magnesium stearate trihydrate determined from a micrometre-sized single crystal using a microfocused synchrotron X-ray beam

AU - Herzberg, Mikkel

AU - Rekis, Toms

AU - Støttrup Larsen, Anders

AU - Gonzalez, Ana

AU - Rantanen, Jukka

AU - Østergaard Madsen, Anders

PY - 2023

Y1 - 2023

N2 - 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.

AB - 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.

KW - magnesium stearate trihydrate

KW - molecular crystals

KW - pharmaceutical solids

U2 - 10.1107/S2052520623005607

DO - 10.1107/S2052520623005607

M3 - Journal article

C2 - 37427850

AN - SCOPUS:85168081090

VL - 79

SP - 330

EP - 335

JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

SN - 2052-5192

ER -

ID: 366498777

Department of Pharmacy