Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 3 (March 2013)

organic compounds

Acta Cryst. (2013). C69, 299-302    [ doi:10.1107/S0108270113004502 ]

Two polymorphs of afobazole from powder diffraction data

V. V. Chernyshev, S. Petkune, A. Actins, R. Auzins, D. I. Davlyatshin, P. V. Nosyrev and Y. A. Velikodny

Abstract: Afobazole {systematic name: 2-[2-(morpholin-4-yl)ethyl­sulfan­yl]-1H-benzimidazole} is a new anxiolytic drug and Actins, Auzins & Petkune [(2012). Eur. Patent EP10163962] described four polymorphic modifications. In the present study, the crystal structures of two monoclinic polymorphs, 5-eth­oxy-2-[2-(morpholin-4-ium-4-yl)ethyl­sulfan­yl]-1H-benz­imidazol-3-ium dichloride, C15H23N3O2S2+·2Cl-, (II) and (IV), have been established from laboratory powder diffraction data. The crystal packing and conformation of the dications in (II) and (IV) are different. In (II), there are channels in the [001] direction, which offer atmospheric water mol­ecules an easy way of penetrating into the crystal structure, thus explaining the higher hygroscopicity of (II) compared with (IV).

Formula: Two polymorphs of C15H23N3O2S2+·2Cl-

rtvdisplay fileplot datadownload file

Rietveld powder data file (CIF format) (239.5 kbytes)
[ doi:10.1107/S0108270113004502/sf3190IIsup2.rtv ]
Contains datablock II

rtvdisplay fileplot datadownload file

Rietveld powder data file (CIF format) (286.0 kbytes)
[ doi:10.1107/S0108270113004502/sf3190IVsup3.rtv ]
Contains datablock IV


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