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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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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 |
_version_ | 1782313373216538624 |
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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. |
format | Online Article Text |
id | pubmed-3998489 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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