Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Udayakumar, Mani, Cerón, Margarita, Ceballos, Paulina, Percino, Judith, Thamotharan, Subbiah
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
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
_version_ 1783417291622318080
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
work_keys_str_mv AT udayakumarmani quantitativeanalysisofweaknoncovalentinteractionsinz34chlorophenyl2phenylacrylonitrileinsightsfrompixelandhirshfeldsurfaceanalysis
AT ceronmargarita quantitativeanalysisofweaknoncovalentinteractionsinz34chlorophenyl2phenylacrylonitrileinsightsfrompixelandhirshfeldsurfaceanalysis
AT ceballospaulina quantitativeanalysisofweaknoncovalentinteractionsinz34chlorophenyl2phenylacrylonitrileinsightsfrompixelandhirshfeldsurfaceanalysis
AT percinojudith quantitativeanalysisofweaknoncovalentinteractionsinz34chlorophenyl2phenylacrylonitrileinsightsfrompixelandhirshfeldsurfaceanalysis
AT thamotharansubbiah quantitativeanalysisofweaknoncovalentinteractionsinz34chlorophenyl2phenylacrylonitrileinsightsfrompixelandhirshfeldsurfaceanalysis