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Crystal structure of 2-ethyl-3-(4-fluorophenylsulfinyl)-5,7-dimethyl-1-benzofuran
In the title compound, C(18)H(17)FO(2)S, the dihedral angle between the planes of the benzofuran ring system (r.m.s. deviation = 0.004 Å) and the 4-fluorophenyl ring is 86.38 (6)°. The terminal C atom of the ethyl substituent is displaced by 1.444 (3) Å from the benzofuran ring system to the same...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4186098/ https://www.ncbi.nlm.nih.gov/pubmed/25309224 http://dx.doi.org/10.1107/S1600536814019023 |
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author | Choi, Hong Dae Lee, Uk |
author_facet | Choi, Hong Dae Lee, Uk |
author_sort | Choi, Hong Dae |
collection | PubMed |
description | In the title compound, C(18)H(17)FO(2)S, the dihedral angle between the planes of the benzofuran ring system (r.m.s. deviation = 0.004 Å) and the 4-fluorophenyl ring is 86.38 (6)°. The terminal C atom of the ethyl substituent is displaced by 1.444 (3) Å from the benzofuran ring system to the same side of the molecule as the 4-fluorophenyl ring. In the crystal, molecules are linked via pairs of C—H⋯π interactions into inversion-related dimers. These dimers are further linked by π–π interactions between the benzene rings of neighbouring molecules [centroid–centroid distance = 3.715 (3) Å] and between the furan rings of neighbouring molecules [centroid–centroid distance = 3.598 (3) Å]. The molecules are stacked along the a-axis direction. In the sulfinyl group, the S and O atoms are disordered over two sets of sites, with site-occupancy factors of 0.797 (3) and 0.213 (3). |
format | Online Article Text |
id | pubmed-4186098 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-41860982014-10-12 Crystal structure of 2-ethyl-3-(4-fluorophenylsulfinyl)-5,7-dimethyl-1-benzofuran Choi, Hong Dae Lee, Uk Acta Crystallogr Sect E Struct Rep Online Data Reports In the title compound, C(18)H(17)FO(2)S, the dihedral angle between the planes of the benzofuran ring system (r.m.s. deviation = 0.004 Å) and the 4-fluorophenyl ring is 86.38 (6)°. The terminal C atom of the ethyl substituent is displaced by 1.444 (3) Å from the benzofuran ring system to the same side of the molecule as the 4-fluorophenyl ring. In the crystal, molecules are linked via pairs of C—H⋯π interactions into inversion-related dimers. These dimers are further linked by π–π interactions between the benzene rings of neighbouring molecules [centroid–centroid distance = 3.715 (3) Å] and between the furan rings of neighbouring molecules [centroid–centroid distance = 3.598 (3) Å]. The molecules are stacked along the a-axis direction. In the sulfinyl group, the S and O atoms are disordered over two sets of sites, with site-occupancy factors of 0.797 (3) and 0.213 (3). International Union of Crystallography 2014-08-30 /pmc/articles/PMC4186098/ /pubmed/25309224 http://dx.doi.org/10.1107/S1600536814019023 Text en © Choi and Lee 2014 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Data Reports Choi, Hong Dae Lee, Uk Crystal structure of 2-ethyl-3-(4-fluorophenylsulfinyl)-5,7-dimethyl-1-benzofuran |
title | Crystal structure of 2-ethyl-3-(4-fluorophenylsulfinyl)-5,7-dimethyl-1-benzofuran |
title_full | Crystal structure of 2-ethyl-3-(4-fluorophenylsulfinyl)-5,7-dimethyl-1-benzofuran |
title_fullStr | Crystal structure of 2-ethyl-3-(4-fluorophenylsulfinyl)-5,7-dimethyl-1-benzofuran |
title_full_unstemmed | Crystal structure of 2-ethyl-3-(4-fluorophenylsulfinyl)-5,7-dimethyl-1-benzofuran |
title_short | Crystal structure of 2-ethyl-3-(4-fluorophenylsulfinyl)-5,7-dimethyl-1-benzofuran |
title_sort | crystal structure of 2-ethyl-3-(4-fluorophenylsulfinyl)-5,7-dimethyl-1-benzofuran |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4186098/ https://www.ncbi.nlm.nih.gov/pubmed/25309224 http://dx.doi.org/10.1107/S1600536814019023 |
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