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Olanzapinium dipicrate.

Kavitha CN, Jasinski JP, Keeley AC, Yathirajan HS, Dayananda AS - Acta Crystallogr Sect E Struct Rep Online (2013)

Bottom Line: 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.

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Affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

ABSTRACT
THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 2-methyl-4-(4-methyl-piperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepinium bis-(2,4,6-trinitro-phenolate)], C(17)H(22)N(4)S(2+)·2C(6)H(2)N(3)O(7) (-), 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 inter-molecular C-H⋯S and C-H⋯O inter-actions link the components, forming a three-dimensional network.

No MeSH data available.


Molecular structure of the title compound showing the atom labeling scheme of the olanzapinium and picrate moieties in the asymmetric unit and 50% probability displacement ellipsoids.
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Fap1: Molecular structure of the title compound showing the atom labeling scheme of the olanzapinium and picrate moieties in the asymmetric unit and 50% probability displacement ellipsoids.


Olanzapinium dipicrate.

Kavitha CN, Jasinski JP, Keeley AC, Yathirajan HS, Dayananda AS - Acta Crystallogr Sect E Struct Rep Online (2013)

Molecular structure of the title compound showing the atom labeling scheme of the olanzapinium and picrate moieties in the asymmetric unit and 50% probability displacement ellipsoids.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3569766&req=5

Fap1: Molecular structure of the title compound showing the atom labeling scheme of the olanzapinium and picrate moieties in the asymmetric unit and 50% probability displacement ellipsoids.
Bottom Line: 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.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

ABSTRACT
THE ASYMMETRIC UNIT OF THE TITLE SALT [SYSTEMATIC NAME: 2-methyl-4-(4-methyl-piperazin-4-ium-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepinium bis-(2,4,6-trinitro-phenolate)], C(17)H(22)N(4)S(2+)·2C(6)H(2)N(3)O(7) (-), 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 inter-molecular C-H⋯S and C-H⋯O inter-actions link the components, forming a three-dimensional network.

No MeSH data available.