Cargando…
Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl benzoate
The title compound, C(15)H(11)NO(5), is relatively planar, with the planes of the two aromatic rings being inclined to each other by 3.09 (5)°. In the crystal, molecules are linked by a pair of C—H⋯O hydrogen bonds, forming inversion dimers, which enclose an R (2) (2)(16) ring motif. The dimers ar...
Autores principales: | , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2019
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6829730/ https://www.ncbi.nlm.nih.gov/pubmed/31709096 http://dx.doi.org/10.1107/S2056989019013975 |
_version_ | 1783465625282150400 |
---|---|
author | Sheshadri, S. N. Chidan Kumar, C. S. Naveen, S. Veeraiah, M. K. Raghava Reddy, Kakarla Warad, Ismail |
author_facet | Sheshadri, S. N. Chidan Kumar, C. S. Naveen, S. Veeraiah, M. K. Raghava Reddy, Kakarla Warad, Ismail |
author_sort | Sheshadri, S. N. |
collection | PubMed |
description | The title compound, C(15)H(11)NO(5), is relatively planar, with the planes of the two aromatic rings being inclined to each other by 3.09 (5)°. In the crystal, molecules are linked by a pair of C—H⋯O hydrogen bonds, forming inversion dimers, which enclose an R (2) (2)(16) ring motif. The dimers are linked by a further pair of C—H⋯O hydrogen-bonds forming ribbons enclosing R (4) (4)(26) ring motifs. The ribbons are linked by offset π–π interactions [centroid–centroid distances = 3.6754 (6)–3.7519 (6) Å] to form layers parallel to the ac plane. Through Hirshfeld surface analyses, the d (norm) surfaces, electrostatic potential and two-dimensional fingerprint (FP) plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The shape-index surface shows that two sides of the molecule are involved with the same contacts in neighbouring molecules, and the curvedness plot shows flat surface patches that are characteristic of planar stacking. |
format | Online Article Text |
id | pubmed-6829730 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-68297302019-11-08 Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl benzoate Sheshadri, S. N. Chidan Kumar, C. S. Naveen, S. Veeraiah, M. K. Raghava Reddy, Kakarla Warad, Ismail Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(15)H(11)NO(5), is relatively planar, with the planes of the two aromatic rings being inclined to each other by 3.09 (5)°. In the crystal, molecules are linked by a pair of C—H⋯O hydrogen bonds, forming inversion dimers, which enclose an R (2) (2)(16) ring motif. The dimers are linked by a further pair of C—H⋯O hydrogen-bonds forming ribbons enclosing R (4) (4)(26) ring motifs. The ribbons are linked by offset π–π interactions [centroid–centroid distances = 3.6754 (6)–3.7519 (6) Å] to form layers parallel to the ac plane. Through Hirshfeld surface analyses, the d (norm) surfaces, electrostatic potential and two-dimensional fingerprint (FP) plots were examined to verify the contributions of the different intermolecular contacts within the supramolecular structure. The shape-index surface shows that two sides of the molecule are involved with the same contacts in neighbouring molecules, and the curvedness plot shows flat surface patches that are characteristic of planar stacking. International Union of Crystallography 2019-10-22 /pmc/articles/PMC6829730/ /pubmed/31709096 http://dx.doi.org/10.1107/S2056989019013975 Text en © Sheshadri et al. 2019 http://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.http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Research Communications Sheshadri, S. N. Chidan Kumar, C. S. Naveen, S. Veeraiah, M. K. Raghava Reddy, Kakarla Warad, Ismail Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl benzoate |
title | Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl benzoate |
title_full | Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl benzoate |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl benzoate |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl benzoate |
title_short | Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl benzoate |
title_sort | crystal structure and hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl benzoate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6829730/ https://www.ncbi.nlm.nih.gov/pubmed/31709096 http://dx.doi.org/10.1107/S2056989019013975 |
work_keys_str_mv | AT sheshadrisn crystalstructureandhirshfeldsurfaceanalysisof24nitrophenyl2oxoethylbenzoate AT chidankumarcs crystalstructureandhirshfeldsurfaceanalysisof24nitrophenyl2oxoethylbenzoate AT naveens crystalstructureandhirshfeldsurfaceanalysisof24nitrophenyl2oxoethylbenzoate AT veeraiahmk crystalstructureandhirshfeldsurfaceanalysisof24nitrophenyl2oxoethylbenzoate AT raghavareddykakarla crystalstructureandhirshfeldsurfaceanalysisof24nitrophenyl2oxoethylbenzoate AT waradismail crystalstructureandhirshfeldsurfaceanalysisof24nitrophenyl2oxoethylbenzoate |