Structural and supramole-cular study of 2-e-((4-hy-droxyphenyl) diazenyl) ben-zoic acid
| dc.contributor.author | García Carreño, Camila A. | |
| dc.contributor.author | Cardona Restrepo, Camila | |
| dc.contributor.author | Castro Giraldo, Elizabeth | |
| dc.contributor.author | Rojas Alvarez, Oscar E. | |
| dc.contributor.author | Ellena, Javier | |
| dc.contributor.author | D’vries, Richard F. | |
| dc.date.accessioned | 2025-07-21T19:23:58Z | |
| dc.date.available | 2025-07-21T19:23:58Z | |
| dc.date.issued | 2021 | |
| dc.description.abstract | The crystalline structure of 2-E-((4-hydroxyphenyl) diazenil) benzoic acid compound was solved by intrinsic phase method using single-crystal X-ray diffraction data. The molecule crystallizes in the orthorhombic Pbca space group. In the unit cell four molecular conformers of the compound per asymmetric unit are observed, which are forming beta helix arrangement along [010] direction. Hirshfeld surface calculation was performed to determine the intermolecular interactions that contribute to the crystal packing. It was possible to observe that the main contribution to the general surface is given by the contacts H···H (34.8%), followed by interactions O ··· H/H ··· O (27%) and C ··· H/H ··· C (18.6%). The energy interaction networks were calculated at a DFT/B3LYP/6-31G(d,p) level, allowing to quantify the high participation of dispersion interactions (-57.5 kJ/mol) in the formation of crystal packing. | |
| dc.identifier.citation | García-Carreño, C. A., Cardona-Restrepo, C., Castro-Giraldo, E., Rojas Alvarez, O. E., Ellena, J., & D’vries, R. F. (2021). Structural and supramole-cular study of 2-e-((4-hy-droxyphenyl) diazenyl) ben-zoic acid. Revista Colombiana de Quimica, 50(2), 40–48. https://doi.org/10.15446/REV.COLOMB.QUIM.V50N2.90173 | |
| dc.identifier.issn | 01202804 | |
| dc.identifier.uri | https://repositorio.usc.edu.co/handle/20.500.12421/7560 | |
| dc.language.iso | es | |
| dc.subject | Crystal packing | |
| dc.subject | Energy of interactions networks | |
| dc.subject | Supramolecular interactions | |
| dc.title | Structural and supramole-cular study of 2-e-((4-hy-droxyphenyl) diazenyl) ben-zoic acid | |
| dc.title.alternative | Estudio estructural y su-pramolecular del ácido 2-e-((4-hidroxifenil) diazenil) benzoico | |
| dc.title.alternative | Estudo estrutural e supra-molecular do composto ácido 2-e-((4-hidroxifenil) diazenil) benzoico | |
| dc.type | Article |