Find in Library
Search millions of books, articles, and more
Indexed Open Access Databases
Crystal structures of vortioxetine and its methanol monosolvate
oleh: Xin-Bo Zhou, Jian-Ming Gu, Meng-ying Sun, Xiu-Rong Hu, Su-Xiang Wu
Format: | Article |
---|---|
Diterbitkan: | International Union of Crystallography 2015-08-01 |
Deskripsi
Vortioxetine, C18H22N2S, (1), systematic name 1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine, a new drug used to treat patients with major depressive disorder, has been crystallized as the free base and its methanol monosolvate, C18H22N2S·CH3OH, (2). In both structures, the vortioxetine molecules have similar conformations: in (1), the dihedral angle between the aromatic rings is 80.04 (16)° and in (2) it is 84.94 (13)°. The C—S—C bond angle in (1) is 102.76 (14)° and the corresponding angle in (2) is 103.41 (11)°. The piperazine ring adopts a chair conformation with the exocyclic N—C bond in a pseudo-equatorial orientation in both structures. No directional interactions beyond normal van der Waals contacts could be identified in the crystal of (1), whereas in (2), the vortioxetine and methanol molecules are linked by N—H...O and O—H...N hydrogen bonds, generating [001] chains.