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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...

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Detalles Bibliográficos
Autores principales: Kang, Gihaeng, Kim, Jineun, Park, Hyunjin, Kim, Tae Ho
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
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.
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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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