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Crystal structure of fenbuconazole.

ABSTRACT: In the title compound, C19H17ClN4 [systematic name: (RS)-4-(4-chloro-phen-yl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmeth-yl)butyro-nitrile], which is the conazole fungicide fenbuconazole, the dihedral angles between the planes of the central benzene and the terminal chloro-phenyl 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 inter-actions [Cl⋯π = 3.7892 (9) Å] link adjacent mol-ecules, forming two-dimensional networks lying parellel to the (101) plane. The planes are linked by weak π-π inter-actions [centroid-centroid separation = 3.8597 (9) Å], resulting in a three-dimensional architecture.

SUBMITTER: Kang G

PROVIDER: S-EPMC4555419 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of fenbuconazole.

Kang Gihaeng G Kim Jineun J Park Hyunjin H Kim Tae Ho TH

Acta crystallographica. Section E, Crystallographic communications 20150822 Pt 9

In the title compound, C19H17ClN4 [systematic name: (RS)-4-(4-chloro-phen-yl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmeth-yl)butyro-nitrile], which is the conazole fungicide fenbuconazole, the dihedral angles between the planes of the central benzene and the terminal chloro-phenyl 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 ...[more]

PMID: 26396902

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