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The crystal structure of the API Montelukast

Title data

Thun, Jürgen ; Milius, Wolfgang ; Wedel, Bastian ; Ridder, Andre ; Mörsdorf, Peter ; Breu, Josef:
The crystal structure of the API Montelukast.
In: CrystEngComm. Vol. 11 (10 March 2009) Issue 7 . - pp. 1306-1308.
ISSN 1466-8033
DOI: https://doi.org/10.1039/B822821C

Abstract in another language

The sodium salt of the title compound (1-{[(R)-m-(E)-2-(7-chloroquinol-2-yl)vinyl)]-a-[2-(1-hydroxy-1-methylethyl)phenylethyl]-benzylthio}-methyl)cyclopropane acetic acid (1), known as Montelukast (a free acid), is a potent and selective leukotriene D-4 receptor antagonist. With an annual turnover of over 3 billion US dollars, it still attracts considerable interest in current pharmaceutical research, however, up until now no structural information has been available. The unit cell contains two symmetry independent molecules, which are connected to long ribbons along the c-axis viahydrogen bonds. Lattice energy minimizations reveal that the main part of the lattice energy may be attributed to multipole–multipole interactions between highly polarized Montelukast moieties. However, it seems that the comparable small contributions of the above mentioned hydrogen bonds are essential structure directing ingredients for crystallization.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Anorganic Chemistry I > Chair Anorganic Chemistry I - Univ.-Prof. Dr. Josef Breu
Faculties
Faculties > Faculty of Biology, Chemistry and Earth Sciences
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Anorganic Chemistry I
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 23 Mar 2018 08:32
Last Modified: 23 Mar 2018 08:32
URI: https://eref.uni-bayreuth.de/id/eprint/9997