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 (DNSA2−) and a protonated piperazine-1,4-diium cation (PIP2+) along with a piperazine molecule. The formula of the title adduct in the...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2022-02-01
|
| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989022000226 |
| _version_ | 1798024242135040000 |
|---|---|
| author | Veerappan Subha Thangaraj Seethalakshmi Thangavelu Balakrishnan M Judith Percino Perumal Venkatesan |
| author_facet | Veerappan Subha Thangaraj Seethalakshmi Thangavelu Balakrishnan M Judith Percino Perumal Venkatesan |
| author_sort | Veerappan Subha |
| collection | DOAJ |
| 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 (DNSA2−) and a protonated piperazine-1,4-diium cation (PIP2+) along with a piperazine molecule. The formula of the title adduct in the asymmetric unit is 2C4H12N22+·2C7H2N2O72−·C4H10N2·2H2O 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 DNSA2− 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. |
| first_indexed | 2024-04-11T17:59:16Z |
| format | Article |
| id | doaj.art-f42fa1cf947a45059702023953591b01 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-11T17:59:16Z |
| publishDate | 2022-02-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-f42fa1cf947a45059702023953591b012022-12-22T04:10:34ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902022-02-0178219820210.1107/S2056989022000226mw2181Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazineVeerappan Subha0Thangaraj Seethalakshmi1Thangavelu Balakrishnan2M Judith Percino3Perumal Venkatesan4PG and Research Department of Physics, Government Arts College (Autonomous and affiliated to Bharathidasan University, Tiruchirappalli), Thanthonimalai, Karur-639 005, Tamil Nadu, IndiaPG and Research Department of Physics, Government Arts College (Autonomous and affiliated to Bharathidasan University, Tiruchirappalli), Thanthonimalai, Karur-639 005, Tamil Nadu, IndiaCrystal Growth Laboratory, PG and Research department of Physics, Periyar EVR Government College (Autonomous and affiliated to Bharathidasan University, Tiruchirappalli), Tiruchirappalli-620 023, Tamil Nadu, IndiaUnidad de Polímeros y Electrónica Orgánica, Instituto de Ciencias, Benemérita Universidad Autónoma de Puebla, Val3-Ecocampus Valsequillo, Independencia O2 Sur 50, San Pedro Zacachimalpa, 72960, Puebla, MexicoDepartment of Chemistry, Srimad Andavan Arts and Science College (Autonomous), Tiruchirappalli-620 005, Tamil Nadu, IndiaThe 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 (DNSA2−) and a protonated piperazine-1,4-diium cation (PIP2+) along with a piperazine molecule. The formula of the title adduct in the asymmetric unit is 2C4H12N22+·2C7H2N2O72−·C4H10N2·2H2O 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 DNSA2− 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.http://scripts.iucr.org/cgi-bin/paper?S2056989022000226crystal structure3,5-dinitrosalicylate dianionpiperazine-1,4-diium cationorganic proton-transfer salthirshfeld surface analysis |
| spellingShingle | Veerappan Subha Thangaraj Seethalakshmi Thangavelu Balakrishnan M Judith Percino Perumal Venkatesan Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine Acta Crystallographica Section E: Crystallographic Communications crystal structure 3,5-dinitrosalicylate dianion piperazine-1,4-diium cation organic proton-transfer salt hirshfeld surface analysis |
| 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 | crystal structure 3,5-dinitrosalicylate dianion piperazine-1,4-diium cation organic proton-transfer salt hirshfeld surface analysis |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989022000226 |
| work_keys_str_mv | AT veerappansubha crystalstructureandhirshfeldsurfaceanalysisofthehydrated21adductofpiperazine14diium35dinitro2oxidobenzoateandpiperazine AT thangarajseethalakshmi crystalstructureandhirshfeldsurfaceanalysisofthehydrated21adductofpiperazine14diium35dinitro2oxidobenzoateandpiperazine AT thangavelubalakrishnan crystalstructureandhirshfeldsurfaceanalysisofthehydrated21adductofpiperazine14diium35dinitro2oxidobenzoateandpiperazine AT mjudithpercino crystalstructureandhirshfeldsurfaceanalysisofthehydrated21adductofpiperazine14diium35dinitro2oxidobenzoateandpiperazine AT perumalvenkatesan crystalstructureandhirshfeldsurfaceanalysisofthehydrated21adductofpiperazine14diium35dinitro2oxidobenzoateandpiperazine |