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Crystal structure of difenoconazole
In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole], C(19)H(17)Cl(2)N(3)O(3), the dihedral angle between the planes of the 4-chlorophenyl and 2-chlorophenyl rings is 79.34 (9)°, while the dihedr...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2014
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257337/ https://www.ncbi.nlm.nih.gov/pubmed/25484812 http://dx.doi.org/10.1107/S1600536814022429 |
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author | Cho, Seonghwa Kang, Gihaeng Lee, Sangjin Kim, Tae Ho |
author_facet | Cho, Seonghwa Kang, Gihaeng Lee, Sangjin Kim, Tae Ho |
author_sort | Cho, Seonghwa |
collection | PubMed |
description | In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole], C(19)H(17)Cl(2)N(3)O(3), the dihedral angle between the planes of the 4-chlorophenyl and 2-chlorophenyl rings is 79.34 (9)°, while the dihedral angle between the planes of the triazole ring and the dioxolanyl group is 59.45 (19)°. In the crystal, pairs of C—H⋯N hydrogen bonds link adjacent molecules, forming dimers with R (2) (2)(6) loops. In addition, the dimers are linked by C—H⋯O hydrogen bonds, resulting in a three-dimensional architecture. Disorder was modeled for one C atom of the dioxolanyl group over two sets of sites with an occupancy ratio of 0.566 (17):0.434 (17). |
format | Online Article Text |
id | pubmed-4257337 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-42573372014-12-05 Crystal structure of difenoconazole Cho, Seonghwa Kang, Gihaeng Lee, Sangjin Kim, Tae Ho Acta Crystallogr Sect E Struct Rep Online Data Reports In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole], C(19)H(17)Cl(2)N(3)O(3), the dihedral angle between the planes of the 4-chlorophenyl and 2-chlorophenyl rings is 79.34 (9)°, while the dihedral angle between the planes of the triazole ring and the dioxolanyl group is 59.45 (19)°. In the crystal, pairs of C—H⋯N hydrogen bonds link adjacent molecules, forming dimers with R (2) (2)(6) loops. In addition, the dimers are linked by C—H⋯O hydrogen bonds, resulting in a three-dimensional architecture. Disorder was modeled for one C atom of the dioxolanyl group over two sets of sites with an occupancy ratio of 0.566 (17):0.434 (17). International Union of Crystallography 2014-10-24 /pmc/articles/PMC4257337/ /pubmed/25484812 http://dx.doi.org/10.1107/S1600536814022429 Text en © Cho et al. 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 Cho, Seonghwa Kang, Gihaeng Lee, Sangjin Kim, Tae Ho Crystal structure of difenoconazole |
title | Crystal structure of difenoconazole |
title_full | Crystal structure of difenoconazole |
title_fullStr | Crystal structure of difenoconazole |
title_full_unstemmed | Crystal structure of difenoconazole |
title_short | Crystal structure of difenoconazole |
title_sort | crystal structure of difenoconazole |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257337/ https://www.ncbi.nlm.nih.gov/pubmed/25484812 http://dx.doi.org/10.1107/S1600536814022429 |
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