Academic Journal
The challenging case of the theophylline–benzamide cocrystal
| العنوان: | The challenging case of the theophylline–benzamide cocrystal |
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| المؤلفون: | Fischer, Franziska, Schmidt, M. U., Greiser, Sebastian, Emmerling, Franziska |
| سنة النشر: | 2016 |
| المجموعة: | Publica - Publikationsserver der Bundesanstalt für Materialforschung und -prüfung (BAM) |
| مصطلحات موضوعية: | ddc:620 |
| الوصف: | Theophylline has been used as an active pharmaceutical ingredient (API) in the treatment of pulmonary diseases, but due to its low water solubility reveals very poor bioavailability. Based on its different hydrogen-bond donor and acceptor groups, theophylline is an ideal candidate for the formation of cocrystals. The crystal structure of the 1:1 benzamide cocrystal of theophylline, C7H8N4O2·-C7H7NO, was determined from synchrotron X-ray powder diffraction data. The compound crystallizes in the tetragonal space group P41 with four Independent molecules in the asymmetric unit. The molecules form a hunter’s fence packing. The crystal structure was confirmed by dispersion-corrected DFT calculations. The possibility of salt formation was excluded by the results of Raman and 1H solid-state NMR spectroscopic analyses. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | https://doi.org/10.1107/S2053229616002643 |
| DOI: | 10.1107/S2053229616002643 |
| الاتاحة: | https://opus4.kobv.de/opus4-bam/frontdoor/index/index/docId/35621 https://doi.org/10.1107/S2053229616002643 |
| Rights: | info:eu-repo/semantics/restrictedAccess |
| رقم الانضمام: | edsbas.67A5DCA3 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1107/S2053229616002643 |
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