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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...

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Detalles Bibliográficos
Autores principales: Cho, Seonghwa, Kang, Gihaeng, Lee, Sangjin, Kim, Tae Ho
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
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).
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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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