Abstract
The asymmetric unit of the title salt [systematic name: 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepinium bis(2,4,6-trinitrophenolate)], C17H22N4S2+·2C6H2N3O7 −, consists of a diprotonated olanzapinium cation and two independent picrate anions. In the cation, the piperazine ring adopts a distorted chair conformation and contains a positively charged N atom with quaternary character and the N atom in the seven-membered 1,5-diazepine ring, which adopts a boat configuration, is also protonated. The dihedral angle between the benzene and thiene rings flanking the diazepine ring is 58.8 (1)°. In one of the picrate anions, a nitro group is disordered over two sets of sites in a 0.748 (5):0.252 (5) ratio, and the benzene ring has a flat envelope conformation with the O− C atom displaced from the mean plane of the other five C atoms [maximum deviation 0.0151 (14) Å] by 0.1449 (14) Å. In the crystal, N—H⋯O hydrogen bonds and weak intermolecular C—H⋯S and C—H⋯O interactions link the components, forming a three-dimensional network.
Highlights
The asymmetric unit of the title salt [systematic name: 2-methyl-4-(4-methylpiperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepinium bis(2,4,6-trinitrophenolate)], C17H22N4S2+2C6H2N3O7, consists of a diprotonated olanzapinium cation and two independent picrate anions
In one of the picrate anions, a nitro group is disordered over two sets of sites in a 0.748 (5):0.252 (5) ratio, and the benzene ring has a flat envelope conformation with the O C atom displaced from the mean plane of the other five C atoms [maximum deviation 0.0151 (14) Å] by 0.1449 (14) Å
In view of the importance of olanzapine, this paper reports the crystal structure of the title salt, (I), C17H22N4S+2
Summary
Key indicators: single-crystal X-ray study; T = 173 K; mean (C–C) = 0.002 Å; disorder in main residue; R factor = 0.038; wR factor = 0.107; data-to-parameter ratio = 12.9. The piperazine ring adopts a distorted chair conformation and contains a positively charged N atom with quaternary character and the N atom in the seven-membered 1,5diazepine ring, which adopts a boat configuration, is protonated. The dihedral angle between the benzene and thiene rings flanking the diazepine ring is 58.8 (1). In one of the picrate anions, a nitro group is disordered over two sets of sites in a 0.748 (5):0.252 (5) ratio, and the benzene ring has a flat envelope conformation with the O C atom displaced from the mean plane of the other five C atoms [maximum deviation 0.0151 (14) Å] by 0.1449 (14) Å. H O hydrogen bonds and weak intermolecular C—H S and C—H O interactions link the components, forming a three-dimensional network
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