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Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl picolinate
2-(4-Nitrophenyl)-2-oxoethyl picolinate, C(14)H(10)N(2)O(5), was synthesized under mild conditions. The chemical and molecular structures were confirmed by single-crystal X-ray diffraction analysis. The molecules are linked by inversion into centrosymmetric dimers via weak intermolecular C—H⋯O...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6829725/ https://www.ncbi.nlm.nih.gov/pubmed/31709105 http://dx.doi.org/10.1107/S2056989019014105 |
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author | Sanjeeva Murthy, T. N. Chidan Kumar, C. S. Naveen, S. Veeraiah, M. K. Raghava Reddy, Kakarla Warad, Ismail |
author_facet | Sanjeeva Murthy, T. N. Chidan Kumar, C. S. Naveen, S. Veeraiah, M. K. Raghava Reddy, Kakarla Warad, Ismail |
author_sort | Sanjeeva Murthy, T. N. |
collection | PubMed |
description | 2-(4-Nitrophenyl)-2-oxoethyl picolinate, C(14)H(10)N(2)O(5), was synthesized under mild conditions. The chemical and molecular structures were confirmed by single-crystal X-ray diffraction analysis. The molecules are linked by inversion into centrosymmetric dimers via weak intermolecular C—H⋯O interactions, forming R (2) (2)(10) ring motifs, and further strengthened by weak π–π interactions. Hirshfeld surface analyses, the d (norm) surfaces, electrostatic potential and two-dimensional fingerprint (FP) plots were used to verify the contributions of the different intermolecular interactions within the supramolecular structure. The shape-index surface shows that two sides of the molecules are involved with the same contacts in neighbouring molecules and curvedness plots show flat surface patches that are characteristic of planar stacking. |
format | Online Article Text |
id | pubmed-6829725 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-68297252019-11-08 Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl picolinate Sanjeeva Murthy, T. N. Chidan Kumar, C. S. Naveen, S. Veeraiah, M. K. Raghava Reddy, Kakarla Warad, Ismail Acta Crystallogr E Crystallogr Commun Research Communications 2-(4-Nitrophenyl)-2-oxoethyl picolinate, C(14)H(10)N(2)O(5), was synthesized under mild conditions. The chemical and molecular structures were confirmed by single-crystal X-ray diffraction analysis. The molecules are linked by inversion into centrosymmetric dimers via weak intermolecular C—H⋯O interactions, forming R (2) (2)(10) ring motifs, and further strengthened by weak π–π interactions. Hirshfeld surface analyses, the d (norm) surfaces, electrostatic potential and two-dimensional fingerprint (FP) plots were used to verify the contributions of the different intermolecular interactions within the supramolecular structure. The shape-index surface shows that two sides of the molecules are involved with the same contacts in neighbouring molecules and curvedness plots show flat surface patches that are characteristic of planar stacking. International Union of Crystallography 2019-10-29 /pmc/articles/PMC6829725/ /pubmed/31709105 http://dx.doi.org/10.1107/S2056989019014105 Text en © Sanjeeva Murthy 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 Sanjeeva Murthy, T. 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 picolinate |
title | Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl picolinate |
title_full | Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl picolinate |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl picolinate |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl picolinate |
title_short | Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl picolinate |
title_sort | crystal structure and hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl picolinate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6829725/ https://www.ncbi.nlm.nih.gov/pubmed/31709105 http://dx.doi.org/10.1107/S2056989019014105 |
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