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A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­(3,5-di­nitro­benzoate)

In the title salt {systematic name: 4-[6-chloro-2,9-di­aza­tri­cyclo­[9.4.0.0(3,8)]penta­deca-1(15),3(8),4,6,9,11,13-heptaen-10-yl]-1-methyl­piperazin-1-ium 3,5-di­nitro­benzoate–3,5-di­nitro­benzic acid (1/1)}, C(18)H(20)ClN(4) (+)·C(7)H(3)N(2)O(6) (−)·C(7)H(4)N(2)O(6), there is a very short, asymm...

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Autores principales: Shaibah, Mohammed A. E., Kavitha, Channappa N., Yathirajan, Hemmige S., Foro, Sabine, Glidewell, Christopher
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7534239/
https://www.ncbi.nlm.nih.gov/pubmed/33117577
http://dx.doi.org/10.1107/S2056989020012268
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author Shaibah, Mohammed A. E.
Kavitha, Channappa N.
Yathirajan, Hemmige S.
Foro, Sabine
Glidewell, Christopher
author_facet Shaibah, Mohammed A. E.
Kavitha, Channappa N.
Yathirajan, Hemmige S.
Foro, Sabine
Glidewell, Christopher
author_sort Shaibah, Mohammed A. E.
collection PubMed
description In the title salt {systematic name: 4-[6-chloro-2,9-di­aza­tri­cyclo­[9.4.0.0(3,8)]penta­deca-1(15),3(8),4,6,9,11,13-heptaen-10-yl]-1-methyl­piperazin-1-ium 3,5-di­nitro­benzoate–3,5-di­nitro­benzic acid (1/1)}, C(18)H(20)ClN(4) (+)·C(7)H(3)N(2)O(6) (−)·C(7)H(4)N(2)O(6), there is a very short, asymmetric, O—H⋯O hydrogen bond [O⋯O = 2.453 (3) Å] within the anion. The oxygen atoms of one of the nitro groups of the anion are disordered over two sets of sites having occupancies of 0.56 (3) and 0.44 (3). The fused tricyclic portion of the cation adopts a butterfly conformation, with a dihedral angle of 45.59 (6)° between the planes of the two aryl rings. In the crystal, a combination of O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds links the component species into a three-dimensional framework. Comparisons are made with the structures of some related compounds.
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spelling pubmed-75342392020-10-27 A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­(3,5-di­nitro­benzoate) Shaibah, Mohammed A. E. Kavitha, Channappa N. Yathirajan, Hemmige S. Foro, Sabine Glidewell, Christopher Acta Crystallogr E Crystallogr Commun Research Communications In the title salt {systematic name: 4-[6-chloro-2,9-di­aza­tri­cyclo­[9.4.0.0(3,8)]penta­deca-1(15),3(8),4,6,9,11,13-heptaen-10-yl]-1-methyl­piperazin-1-ium 3,5-di­nitro­benzoate–3,5-di­nitro­benzic acid (1/1)}, C(18)H(20)ClN(4) (+)·C(7)H(3)N(2)O(6) (−)·C(7)H(4)N(2)O(6), there is a very short, asymmetric, O—H⋯O hydrogen bond [O⋯O = 2.453 (3) Å] within the anion. The oxygen atoms of one of the nitro groups of the anion are disordered over two sets of sites having occupancies of 0.56 (3) and 0.44 (3). The fused tricyclic portion of the cation adopts a butterfly conformation, with a dihedral angle of 45.59 (6)° between the planes of the two aryl rings. In the crystal, a combination of O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds links the component species into a three-dimensional framework. Comparisons are made with the structures of some related compounds. International Union of Crystallography 2020-09-11 /pmc/articles/PMC7534239/ /pubmed/33117577 http://dx.doi.org/10.1107/S2056989020012268 Text en © Shaibah et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Shaibah, Mohammed A. E.
Kavitha, Channappa N.
Yathirajan, Hemmige S.
Foro, Sabine
Glidewell, Christopher
A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­(3,5-di­nitro­benzoate)
title A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­(3,5-di­nitro­benzoate)
title_full A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­(3,5-di­nitro­benzoate)
title_fullStr A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­(3,5-di­nitro­benzoate)
title_full_unstemmed A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­(3,5-di­nitro­benzoate)
title_short A very short O—H⋯O hydrogen bond in the structure of clozapinium hydrogen bis­(3,5-di­nitro­benzoate)
title_sort very short o—h⋯o hydrogen bond in the structure of clozapinium hydrogen bis­(3,5-di­nitro­benzoate)
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7534239/
https://www.ncbi.nlm.nih.gov/pubmed/33117577
http://dx.doi.org/10.1107/S2056989020012268
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