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Olanzapinium dipicrate
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)], 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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3569766/ https://www.ncbi.nlm.nih.gov/pubmed/23424512 http://dx.doi.org/10.1107/S1600536813000640 |
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author | Kavitha, C. N. Jasinski, Jerry P. Keeley, Amanda C. Yathirajan, H. S. Dayananda, A. S. |
author_facet | Kavitha, C. N. Jasinski, Jerry P. Keeley, Amanda C. Yathirajan, H. S. Dayananda, A. S. |
author_sort | Kavitha, C. N. |
collection | PubMed |
description | 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)], 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 intermolecular C—H⋯S and C—H⋯O interactions link the components, forming a three-dimensional network. |
format | Online Article Text |
id | pubmed-3569766 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-35697662013-02-19 Olanzapinium dipicrate Kavitha, C. N. Jasinski, Jerry P. Keeley, Amanda C. Yathirajan, H. S. Dayananda, A. S. Acta Crystallogr Sect E Struct Rep Online Organic Papers 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)], 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 intermolecular C—H⋯S and C—H⋯O interactions link the components, forming a three-dimensional network. International Union of Crystallography 2013-01-12 /pmc/articles/PMC3569766/ /pubmed/23424512 http://dx.doi.org/10.1107/S1600536813000640 Text en © Kavitha et al. 2013 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Organic Papers Kavitha, C. N. Jasinski, Jerry P. Keeley, Amanda C. Yathirajan, H. S. Dayananda, A. S. Olanzapinium dipicrate |
title | Olanzapinium dipicrate |
title_full | Olanzapinium dipicrate |
title_fullStr | Olanzapinium dipicrate |
title_full_unstemmed | Olanzapinium dipicrate |
title_short | Olanzapinium dipicrate |
title_sort | olanzapinium dipicrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3569766/ https://www.ncbi.nlm.nih.gov/pubmed/23424512 http://dx.doi.org/10.1107/S1600536813000640 |
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