The challenging case of the theophylline-benzamide cocrystal

被引：23

作者：

Fischer, Franziska ^{[1
,2
]}

Schmidt, Martin U. ^{[3
]}

Greiser, Sebastian ^{[1
,2
]}

Emmerling, Franziska ^{[1
]}

机构：

[1] BAM Fed Inst Mat Res & Testing, R Willstatter Str 11, D-12489 Berlin, Germany

[2] Humboldt Univ, Dept Chem, B Taylor Str 2, D-12489 Berlin, Germany

[3] Goethe Univ Frankfurt, Inst Anorgan & Analyt Chem, Max von Laue Str 7, D-60438 Frankfurt, Germany

来源：

ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY | 2016年 / 72卷

关键词：

powder diffraction; theophylline; benzamide; cocrystal; crystal structure; active pharmaceutical ingredient; dispersion-corrected density-functional theory; POWDER DIFFRACTION PATTERNS; CROSS-POLARIZATION; CRYSTAL-STRUCTURE; QUANTITATIVE NMR; STATISTICAL-DATA; LOW-TEMPERATURE; ACID COCRYSTAL; SIMPLE TOOL; STABILITY; SYMMETRY;

D O I：

10.1107/S2053229616002643

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 center dot-C7H7NO, was determined from synchrotron X-ray powder diffraction data. The compound crystallizes in the tetragonal space group P4(1) 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 H-1 solid-state NMR spectroscopic analyses.

引用

页码：217 / +

页数：14

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