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Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine
The crystal structure of the adduct piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate–piperazine–water (2/1/2) shows the existence of a 3,5-dinitrosalicylate dianion (DNSA(2−)) and a protonated piperazine-1,4-diium cation (PIP(2+)) along with a piperazine molecule. The formula of the title adduct...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8819449/ https://www.ncbi.nlm.nih.gov/pubmed/35145750 http://dx.doi.org/10.1107/S2056989022000226 |
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author | Subha, Veerappan Seethalakshmi, Thangaraj Balakrishnan, Thangavelu Judith Percino, M Venkatesan, Perumal |
author_facet | Subha, Veerappan Seethalakshmi, Thangaraj Balakrishnan, Thangavelu Judith Percino, M Venkatesan, Perumal |
author_sort | Subha, Veerappan |
collection | PubMed |
description | The crystal structure of the adduct piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate–piperazine–water (2/1/2) shows the existence of a 3,5-dinitrosalicylate dianion (DNSA(2−)) and a protonated piperazine-1,4-diium cation (PIP(2+)) along with a piperazine molecule. The formula of the title adduct in the asymmetric unit is 2C(4)H(12)N(2) (2+)·2C(7)H(2)N(2)O(7) (2−)·C(4)H(10)N(2)·2H(2)O with Z = 1. The piperazine ring in the piperazine-1,4-diium cation and in the neutral piperazine molecule adopt chair conformations. All O atoms in the DNSA(2−) moiety and the water molecule act as hydrogen-bonding acceptors for various intermolecular O—H⋯O, N—H⋯O and C—H⋯O interactions, which stabilize the crystal structure. Various supramolecular architectures formed by the different intermolecular interactions are discussed. The relative contribution of various intermolecular contacts is analysed with the aid of two-dimensional (full and decomposed) fingerprint plots, indicating that H⋯O/O⋯H (50.2%) and H⋯H (36.2%) contacts are the major contributors to the stabilization of the crystal structure. |
format | Online Article Text |
id | pubmed-8819449 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-88194492022-02-09 Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine Subha, Veerappan Seethalakshmi, Thangaraj Balakrishnan, Thangavelu Judith Percino, M Venkatesan, Perumal Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure of the adduct piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate–piperazine–water (2/1/2) shows the existence of a 3,5-dinitrosalicylate dianion (DNSA(2−)) and a protonated piperazine-1,4-diium cation (PIP(2+)) along with a piperazine molecule. The formula of the title adduct in the asymmetric unit is 2C(4)H(12)N(2) (2+)·2C(7)H(2)N(2)O(7) (2−)·C(4)H(10)N(2)·2H(2)O with Z = 1. The piperazine ring in the piperazine-1,4-diium cation and in the neutral piperazine molecule adopt chair conformations. All O atoms in the DNSA(2−) moiety and the water molecule act as hydrogen-bonding acceptors for various intermolecular O—H⋯O, N—H⋯O and C—H⋯O interactions, which stabilize the crystal structure. Various supramolecular architectures formed by the different intermolecular interactions are discussed. The relative contribution of various intermolecular contacts is analysed with the aid of two-dimensional (full and decomposed) fingerprint plots, indicating that H⋯O/O⋯H (50.2%) and H⋯H (36.2%) contacts are the major contributors to the stabilization of the crystal structure. International Union of Crystallography 2022-01-14 /pmc/articles/PMC8819449/ /pubmed/35145750 http://dx.doi.org/10.1107/S2056989022000226 Text en © Subha et al. 2022 https://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. |
spellingShingle | Research Communications Subha, Veerappan Seethalakshmi, Thangaraj Balakrishnan, Thangavelu Judith Percino, M Venkatesan, Perumal Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine |
title | Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine |
title_full | Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine |
title_fullStr | Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine |
title_short | Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine |
title_sort | crystal structure and hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8819449/ https://www.ncbi.nlm.nih.gov/pubmed/35145750 http://dx.doi.org/10.1107/S2056989022000226 |
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