Syntheses and crystal structures of three salts of 1-(4-nitrophenyl)piperazine

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Shankara Prasad H. J., Devaraju D., Yathirajan H. S., AKKURT M., Foro S., Balerao R., ...More

Acta Crystallographica Section E: Crystallographic Communications, vol.79, no.Pt 5, pp.423-427, 2023 (Scopus)

• Publication Type: Article / Article
• Volume: 79 Issue: Pt 5
• Publication Date: 2023
• Doi Number: 10.1107/s205698902300302x
• Journal Name: Acta Crystallographica Section E: Crystallographic Communications
• Journal Indexes: Scopus
• Page Numbers: pp.423-427
• Keywords: crystal structure, piperazinium cation, carboxylate anion, supramolecular features, Hirshfeld analysis
• Erciyes University Affiliated: Yes

Abstract

The crystal structures and Hirshfeld surface analyses of three salts of 1-(4-nitrophenyl)piperazine with 2-chlorobenzoic acid, 2-bromobenzoic acid and 2-iodobenzoic acid are reported. The chlorobenzoate salt, C10H14N3O2+.C7H4ClO2―, contains whole-ion-disordered cations and anions, which were modeled with two equivalent conformations with occupancies of 0.745 (10)/ 0.255 (10) and 0.563 (13)/0.437 (13), respectively. The bromobenzoate and iodobenzoate derivatives are isomorphous and crystallize as hemihydrates, viz. C10H14N3O2+.C7H4BrO2―.0.5H2O and C10H14N3O2+.C7H4IO2―.0.5H2O, respectively [the water molecule is disordered over two locations with occupancies of 0.276 (3)/0.223 (3) for the iodobenzoate derivative]. In the extended structures, all three salts feature an R44(12) loop of two anions and two cations linked by N—H. . .O hydrogen bonds.