Acta Crystallographica Section C

Structural Chemistry

Volume 70, Part 2 (February 2014)


computational materials discovery



gz3251 scheme

Acta Cryst. (2014). C70, 220-224    [ doi:10.1107/S2053229614000825 ]

Four salt phases of theophylline

A. R. Buist, A. R. Kennedy and C. Manzie

Abstract: The structures of two anhydrous salt phases of theophylline, namely 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium tetra­fluoro­borate, C7H9N4O2+·BF4-, and 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium chloride, C7H9N4O2+·Cl-, are reported together with the structures of two monohydrate salt forms, namely 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium chloride monohydrate, C7H9N4O2+·Cl-·H2O, and 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium bromide monohydrate, C7H9N4O2+·Br-·H2O. The monohydrate structures are mutually isostructural, with the cations and anions lying on crystallographic mirror planes (Z' = 1\over 2). The main inter­molecular inter­action motif is a hydrogen-bonding network in the same mirror plane. The tetra­fluoro­borate structure is based on planar hydrogen-bonded theopylline cation dimers; the anions inter­act with the dimers in a pendant fashion. The anhydrous chloride structure has Z' = 2 and in contrast to the other species it does not form planar hydrogen-bonded constructs, instead one-dimensional chains of cations and anions propagate parallel to the crystallographic c direction. An earlier report claiming to describe an anhydrous structure of theophylline hydro­chloride is re-examined in light of these results. It is concluded that the earlier structure has been reported in the wrong space group and that it has been chemically misidentified.

Formula: C7H9N4O2+·BF4-, C7H9N4O2+·Cl-, C7H9N4O2+·Cl-·H2O and C7H9N4O2+·Br-·H2O

Keywords: crystal structure; theophylline salts; 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium; hydrogen bonding.


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Chemical Markup Language (CML) file (4.7 kbytes)
[ doi:10.1107/S2053229614000825/gz3251Isup6.cml ]
Supplementary material


cmldisplay filedownload file

Chemical Markup Language (CML) file (4.0 kbytes)
[ doi:10.1107/S2053229614000825/gz3251IIsup7.cml ]
Supplementary material


cmldisplay filedownload file

Chemical Markup Language (CML) file (4.3 kbytes)
[ doi:10.1107/S2053229614000825/gz3251IIIsup8.cml ]
Supplementary material


cmldisplay filedownload file

Chemical Markup Language (CML) file (4.3 kbytes)
[ doi:10.1107/S2053229614000825/gz3251IVsup9.cml ]
Supplementary material


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