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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...

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Autores principales: Subha, Veerappan, Seethalakshmi, Thangaraj, Balakrishnan, Thangavelu, Judith Percino, M, Venkatesan, Perumal
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
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.
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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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