Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 7 (July 2013)

organic compounds

Acta Cryst. (2013). C69, 781-786    [ doi:10.1107/S010827011301411X ]

Three new olanzapine structures: the acetic acid monosolvate, and the propan-2-ol and propan-2-one hemisolvate monohydrates

J. Bojarska, W. Maniukiewicz and L. Sieron

Abstract: The crystal structures of three new solvates of olanzapine [systematic name: 2-methyl-4-(4-methyl­piperazin-1-yl)-10H-thieno[2,3-b][1,5]benzo­di­azepine], namely olanzapine acetic acid monosolvate, C17H20N4S·C2H4O2, (I), olanzapine propan-2-ol hemisolvate monohydrate, C17H20N4S·0.5C3H8O·H2O, (II), and olanzapine propan-2-one hemisolvate monohydrate, C17H20N4S·0.5C3H6O·H2O, (III), are presented and compared with other known olanzapine forms. There is a fairly close resemblance of the mol­ecular conformation for all studied analogues. The crystal structures are built up through olanzapine dimers, which are characterized via C-H...[pi] inter­actions between the aliphatic fragment (1-methyl­piperazin-4-yl) and the aromatic fragment (benzene system). All solvent (guest) mol­ecules participate in hydrogen-bonding networks. The crystal packing is sustained via inter­molecular Nhost-H...Oguest, Oguest-H...Nhost, Oguest-H...Oguest and Chost-H...Oguest hydrogen bonds. It should be noted that the solvent propan-2-ol in (II) and propan-2-one in (III) show orientational disorder. The propan-2-ol mol­ecule lies close to a twofold axis, while the propan-2-one mol­ecule resides strictly on a twofold axis through the carbonyl C atom. In both cases, the water mol­ecules present positional disorder of the H atoms.

Formula: C17H20N4S·C2H4O2, C17H20N4S·0.5C3H8O·H2O and C17H20N4S·0.5C3H6O·H2O

hkldisplay filedownload file

Structure factor file (CIF format) (161.8 kbytes)
[ doi:10.1107/S010827011301411X/ov3029Isup2.hkl ]
Contains datablock I

hkldisplay filedownload file

Structure factor file (CIF format) (166.2 kbytes)
[ doi:10.1107/S010827011301411X/ov3029IIsup3.hkl ]
Contains datablock II

hkldisplay filedownload file

Structure factor file (CIF format) (163.9 kbytes)
[ doi:10.1107/S010827011301411X/ov3029IIIsup4.hkl ]
Contains datablock III


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