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1-Piperonylpiperazinium 4-nitro­benzoate monohydrate

In the title hydrated salt [systematic name: 1-(1,3-benzodioxol-5-ylmeth­yl)piperazin-1-ium 4-nitro­benzoate monohydrate], C(12)H(17)N(2)O(2) (+)·C(7)H(4)NO(4) (−)·H(2)O, the piperazinium ring of the cation adopts a slightly distorted chair conformation. The piperonyl and piperazine rings are rotate...

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Autores principales: Kavitha, Channappa N., Kaur, Manpreet, Anderson, Brian J., Jasinski, Jerry P., Yathirajan, H. S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998489/
https://www.ncbi.nlm.nih.gov/pubmed/24764985
http://dx.doi.org/10.1107/S160053681400261X
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author Kavitha, Channappa N.
Kaur, Manpreet
Anderson, Brian J.
Jasinski, Jerry P.
Yathirajan, H. S.
author_facet Kavitha, Channappa N.
Kaur, Manpreet
Anderson, Brian J.
Jasinski, Jerry P.
Yathirajan, H. S.
author_sort Kavitha, Channappa N.
collection PubMed
description In the title hydrated salt [systematic name: 1-(1,3-benzodioxol-5-ylmeth­yl)piperazin-1-ium 4-nitro­benzoate monohydrate], C(12)H(17)N(2)O(2) (+)·C(7)H(4)NO(4) (−)·H(2)O, the piperazinium ring of the cation adopts a slightly distorted chair conformation. The piperonyl and piperazine rings are rotated with respect to each other with an N—C—C—C torsion angle of 45.6 (2)°. In the anion, the nitro group is almost coplanar with the adjacent benzene ring, forming a dihedral angle of only 3.9 (4)°. In the crystal, the cations, anions and water mol­ecules are linked through N—H⋯O and O—H⋯O hydrogen bonds into chains along the a axis. In addition, weaker inter­molecular C—H⋯O inter­actions are also observed within the chains. The anions form centrosymmetric couples through π-stacking inter­actions, with an inter­centroid distance of 3.681 (4) Å between the benzene rings.
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spelling pubmed-39984892014-04-24 1-Piperonylpiperazinium 4-nitro­benzoate monohydrate Kavitha, Channappa N. Kaur, Manpreet Anderson, Brian J. Jasinski, Jerry P. Yathirajan, H. S. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title hydrated salt [systematic name: 1-(1,3-benzodioxol-5-ylmeth­yl)piperazin-1-ium 4-nitro­benzoate monohydrate], C(12)H(17)N(2)O(2) (+)·C(7)H(4)NO(4) (−)·H(2)O, the piperazinium ring of the cation adopts a slightly distorted chair conformation. The piperonyl and piperazine rings are rotated with respect to each other with an N—C—C—C torsion angle of 45.6 (2)°. In the anion, the nitro group is almost coplanar with the adjacent benzene ring, forming a dihedral angle of only 3.9 (4)°. In the crystal, the cations, anions and water mol­ecules are linked through N—H⋯O and O—H⋯O hydrogen bonds into chains along the a axis. In addition, weaker inter­molecular C—H⋯O inter­actions are also observed within the chains. The anions form centrosymmetric couples through π-stacking inter­actions, with an inter­centroid distance of 3.681 (4) Å between the benzene rings. International Union of Crystallography 2014-02-12 /pmc/articles/PMC3998489/ /pubmed/24764985 http://dx.doi.org/10.1107/S160053681400261X Text en © Kavitha et al. 2014 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, Channappa N.
Kaur, Manpreet
Anderson, Brian J.
Jasinski, Jerry P.
Yathirajan, H. S.
1-Piperonylpiperazinium 4-nitro­benzoate monohydrate
title 1-Piperonylpiperazinium 4-nitro­benzoate monohydrate
title_full 1-Piperonylpiperazinium 4-nitro­benzoate monohydrate
title_fullStr 1-Piperonylpiperazinium 4-nitro­benzoate monohydrate
title_full_unstemmed 1-Piperonylpiperazinium 4-nitro­benzoate monohydrate
title_short 1-Piperonylpiperazinium 4-nitro­benzoate monohydrate
title_sort 1-piperonylpiperazinium 4-nitro­benzoate monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998489/
https://www.ncbi.nlm.nih.gov/pubmed/24764985
http://dx.doi.org/10.1107/S160053681400261X
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