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Crystal packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone

Crystals of the liquid compound 2,2,2-tri­fluoro­aceto­phenone (TFAP, C(8)H(5)F(3)O) were obtained using the state-of-art in situ cryocrystallization technique. TFAP crystallizes in the monoclinic space group C2/c, and its crystal structure is mainly stabilized by a set of C—H⋯F, C—H⋯O, F⋯F and F⋯O...

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Detalles Bibliográficos
Autores principales: Dey, Dhananjay, Sirohiwal, Abhishek, Chopra, Deepak
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947471/
https://www.ncbi.nlm.nih.gov/pubmed/29850076
http://dx.doi.org/10.1107/S2056989017016590
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author Dey, Dhananjay
Sirohiwal, Abhishek
Chopra, Deepak
author_facet Dey, Dhananjay
Sirohiwal, Abhishek
Chopra, Deepak
author_sort Dey, Dhananjay
collection PubMed
description Crystals of the liquid compound 2,2,2-tri­fluoro­aceto­phenone (TFAP, C(8)H(5)F(3)O) were obtained using the state-of-art in situ cryocrystallization technique. TFAP crystallizes in the monoclinic space group C2/c, and its crystal structure is mainly stabilized by a set of C—H⋯F, C—H⋯O, F⋯F and F⋯O supra­molecular contacts. The overall mol­ecular arrangement shows the formation of mol­ecular sheets parallel to the bc plane, which are in turn stacked along the a-axis direction. The weak inter­actions have been studied thoroughly, performing both a Hirshfeld surface analysis and theoretical calculations, to obtain the inter­molecular inter­action energies. A structural comparison of this compound with the previously reported substituted analogs was also carried out, showing a qualitative difference in terms of packing behaviour.
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spelling pubmed-59474712018-05-30 Crystal packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone Dey, Dhananjay Sirohiwal, Abhishek Chopra, Deepak Acta Crystallogr E Crystallogr Commun Research Communications Crystals of the liquid compound 2,2,2-tri­fluoro­aceto­phenone (TFAP, C(8)H(5)F(3)O) were obtained using the state-of-art in situ cryocrystallization technique. TFAP crystallizes in the monoclinic space group C2/c, and its crystal structure is mainly stabilized by a set of C—H⋯F, C—H⋯O, F⋯F and F⋯O supra­molecular contacts. The overall mol­ecular arrangement shows the formation of mol­ecular sheets parallel to the bc plane, which are in turn stacked along the a-axis direction. The weak inter­actions have been studied thoroughly, performing both a Hirshfeld surface analysis and theoretical calculations, to obtain the inter­molecular inter­action energies. A structural comparison of this compound with the previously reported substituted analogs was also carried out, showing a qualitative difference in terms of packing behaviour. International Union of Crystallography 2018-04-17 /pmc/articles/PMC5947471/ /pubmed/29850076 http://dx.doi.org/10.1107/S2056989017016590 Text en © Dey et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ 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/2.0/uk/
spellingShingle Research Communications
Dey, Dhananjay
Sirohiwal, Abhishek
Chopra, Deepak
Crystal packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone
title Crystal packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone
title_full Crystal packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone
title_fullStr Crystal packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone
title_full_unstemmed Crystal packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone
title_short Crystal packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone
title_sort crystal packing analysis of in situ cryocrystallized 2,2,2-tri­fluoro­aceto­phenone
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947471/
https://www.ncbi.nlm.nih.gov/pubmed/29850076
http://dx.doi.org/10.1107/S2056989017016590
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