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Crystal structure of fenbuconazole
In the title compound, C(19)H(17)ClN(4) [systematic name: (RS)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrile], which is the conazole fungicide fenbuconazole, the dihedral angles between the planes of the central benzene and the terminal chlorophenyl and triazole rings...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4555419/ https://www.ncbi.nlm.nih.gov/pubmed/26396902 http://dx.doi.org/10.1107/S205698901501542X |
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author | Kang, Gihaeng Kim, Jineun Park, Hyunjin Kim, Tae Ho |
author_facet | Kang, Gihaeng Kim, Jineun Park, Hyunjin Kim, Tae Ho |
author_sort | Kang, Gihaeng |
collection | PubMed |
description | In the title compound, C(19)H(17)ClN(4) [systematic name: (RS)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrile], which is the conazole fungicide fenbuconazole, the dihedral angles between the planes of the central benzene and the terminal chlorophenyl and triazole rings are 32.77 (5) and 32.97 (5)°, respectively. The C—C—C—C linkage between the tertiary C atom and the benzene ring has an anti orientation [torsion angle = 174.47 (12)°]. In the crystal, C—H⋯N hydrogen bonds and very weak C—Cl⋯π interactions [Cl⋯π = 3.7892 (9) Å] link adjacent molecules, forming two-dimensional networks lying parellel to the (101) plane. The planes are linked by weak π–π interactions [centroid–centroid separation = 3.8597 (9) Å], resulting in a three-dimensional architecture. |
format | Online Article Text |
id | pubmed-4555419 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-45554192015-09-22 Crystal structure of fenbuconazole Kang, Gihaeng Kim, Jineun Park, Hyunjin Kim, Tae Ho Acta Crystallogr E Crystallogr Commun Data Reports In the title compound, C(19)H(17)ClN(4) [systematic name: (RS)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrile], which is the conazole fungicide fenbuconazole, the dihedral angles between the planes of the central benzene and the terminal chlorophenyl and triazole rings are 32.77 (5) and 32.97 (5)°, respectively. The C—C—C—C linkage between the tertiary C atom and the benzene ring has an anti orientation [torsion angle = 174.47 (12)°]. In the crystal, C—H⋯N hydrogen bonds and very weak C—Cl⋯π interactions [Cl⋯π = 3.7892 (9) Å] link adjacent molecules, forming two-dimensional networks lying parellel to the (101) plane. The planes are linked by weak π–π interactions [centroid–centroid separation = 3.8597 (9) Å], resulting in a three-dimensional architecture. International Union of Crystallography 2015-08-22 /pmc/articles/PMC4555419/ /pubmed/26396902 http://dx.doi.org/10.1107/S205698901501542X Text en © Kang et al. 2015 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 Kang, Gihaeng Kim, Jineun Park, Hyunjin Kim, Tae Ho Crystal structure of fenbuconazole |
title | Crystal structure of fenbuconazole |
title_full | Crystal structure of fenbuconazole |
title_fullStr | Crystal structure of fenbuconazole |
title_full_unstemmed | Crystal structure of fenbuconazole |
title_short | Crystal structure of fenbuconazole |
title_sort | crystal structure of fenbuconazole |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4555419/ https://www.ncbi.nlm.nih.gov/pubmed/26396902 http://dx.doi.org/10.1107/S205698901501542X |
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