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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 |
Sumario: | 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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