1-Piperonylpiperazinium 4-nitrobenzoate monohydrate
In the title hydrated salt [systematic name: 1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium 4-nitrobenzoate monohydrate], C12H17N2O2 +·C7H4NO4 −·H2O, the piperazinium ring of the cation adopts a slightly distorted chair conformation. The piperonyl and piperazine rings are rotated with respect to ea...
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| Format: | Online |
| Language: | English |
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International Union of Crystallography
2014
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998489/ |
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pubmed-3998489 |
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pubmed-39984892014-04-24 1-Piperonylpiperazinium 4-nitrobenzoate monohydrate Kavitha, Channappa N. Kaur, Manpreet Anderson, Brian J. Jasinski, Jerry P. Yathirajan, H. S. Organic Papers In the title hydrated salt [systematic name: 1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium 4-nitrobenzoate monohydrate], C12H17N2O2 +·C7H4NO4 −·H2O, 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. |
| repository_type |
Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
| building |
NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
Kavitha, Channappa N. Kaur, Manpreet Anderson, Brian J. Jasinski, Jerry P. Yathirajan, H. S. |
| spellingShingle |
Kavitha, Channappa N. Kaur, Manpreet Anderson, Brian J. Jasinski, Jerry P. Yathirajan, H. S. 1-Piperonylpiperazinium 4-nitrobenzoate monohydrate |
| author_facet |
Kavitha, Channappa N. Kaur, Manpreet Anderson, Brian J. Jasinski, Jerry P. Yathirajan, H. S. |
| author_sort |
Kavitha, Channappa N. |
| title |
1-Piperonylpiperazinium 4-nitrobenzoate monohydrate |
| title_short |
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_sort |
1-piperonylpiperazinium 4-nitrobenzoate monohydrate |
| description |
In the title hydrated salt [systematic name: 1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium 4-nitrobenzoate monohydrate], C12H17N2O2
+·C7H4NO4
−·H2O, 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. |
| publisher |
International Union of Crystallography |
| publishDate |
2014 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998489/ |
| _version_ |
1612082071151312896 |