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Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis
In the solid state, the title compound, C(15)H(10)ClN, is disordered over two orientations with a refined occupancy ratio of 0.86 (2):0.14 (2). The crystal structure is mainly stabilized by intermolecular C—H⋯N and C—H⋯Cl hydrogen bonds, and C—H⋯π interactions. The molecules pack in columns and a...
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/PMC6509683/ https://www.ncbi.nlm.nih.gov/pubmed/31161064 http://dx.doi.org/10.1107/S2056989019003694 |
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author | Udayakumar, Mani Cerón, Margarita Ceballos, Paulina Percino, Judith Thamotharan, Subbiah |
author_facet | Udayakumar, Mani Cerón, Margarita Ceballos, Paulina Percino, Judith Thamotharan, Subbiah |
author_sort | Udayakumar, Mani |
collection | PubMed |
description | In the solid state, the title compound, C(15)H(10)ClN, is disordered over two orientations with a refined occupancy ratio of 0.86 (2):0.14 (2). The crystal structure is mainly stabilized by intermolecular C—H⋯N and C—H⋯Cl hydrogen bonds, and C—H⋯π interactions. The molecules pack in columns and adjacent columns are linked by weak C—H⋯Cl interactions. The PIXEL energy analysis suggests that the intermolecular C—H⋯π interactions form a strong dimer in the major component. Hirshfeld analysis reveals that H⋯C, H⋯H, H⋯Cl and H⋯N contacts are the most important contributors to the crystal packing. |
format | Online Article Text |
id | pubmed-6509683 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-65096832019-06-03 Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis Udayakumar, Mani Cerón, Margarita Ceballos, Paulina Percino, Judith Thamotharan, Subbiah Acta Crystallogr E Crystallogr Commun Research Communications In the solid state, the title compound, C(15)H(10)ClN, is disordered over two orientations with a refined occupancy ratio of 0.86 (2):0.14 (2). The crystal structure is mainly stabilized by intermolecular C—H⋯N and C—H⋯Cl hydrogen bonds, and C—H⋯π interactions. The molecules pack in columns and adjacent columns are linked by weak C—H⋯Cl interactions. The PIXEL energy analysis suggests that the intermolecular C—H⋯π interactions form a strong dimer in the major component. Hirshfeld analysis reveals that H⋯C, H⋯H, H⋯Cl and H⋯N contacts are the most important contributors to the crystal packing. International Union of Crystallography 2019-03-26 /pmc/articles/PMC6509683/ /pubmed/31161064 http://dx.doi.org/10.1107/S2056989019003694 Text en © Udayakumar 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 Udayakumar, Mani Cerón, Margarita Ceballos, Paulina Percino, Judith Thamotharan, Subbiah Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis |
title | Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis |
title_full | Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis |
title_fullStr | Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis |
title_full_unstemmed | Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis |
title_short | Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from PIXEL and Hirshfeld surface analysis |
title_sort | quantitative analysis of weak non-covalent interactions in (z)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from pixel and hirshfeld surface analysis |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6509683/ https://www.ncbi.nlm.nih.gov/pubmed/31161064 http://dx.doi.org/10.1107/S2056989019003694 |
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