Cargando…
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...
Autores principales: | , , |
---|---|
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 |
_version_ | 1783322373797183488 |
---|---|
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. |
format | Online Article Text |
id | pubmed-5947471 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT deydhananjay crystalpackinganalysisofinsitucryocrystallized222trifluoroacetophenone AT sirohiwalabhishek crystalpackinganalysisofinsitucryocrystallized222trifluoroacetophenone AT chopradeepak crystalpackinganalysisofinsitucryocrystallized222trifluoroacetophenone |