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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...

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Autores principales: Kavitha, C. N., Jasinski, Jerry P., Keeley, Amanda C., Yathirajan, H. S., Dayananda, A. S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
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.
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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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