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Crystal structure of difenoconazole.

ABSTRACT: In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chloro-phen-oxy)phen-yl]-4-methyl-1,3-dioxolan-2-yl}meth-yl)-1H-1,2,4-triazole], C19H17Cl2N3O3, the dihedral angle between the planes of the 4-chloro-phenyl and 2-chloro-phenyl 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 mol-ecules, 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).

SUBMITTER: Cho S

PROVIDER: S-EPMC4257337 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of difenoconazole.

Cho Seonghwa S Kang Gihaeng G Lee Sangjin S Kim Tae Ho TH

Acta crystallographica. Section E, Structure reports online 20141024 Pt 11

In the title compound difenoconazole [systematic name: 1-({2-[2-chloro-4-(4-chloro-phen-oxy)phen-yl]-4-methyl-1,3-dioxolan-2-yl}meth-yl)-1H-1,2,4-triazole], C19H17Cl2N3O3, the dihedral angle between the planes of the 4-chloro-phenyl and 2-chloro-phenyl 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 mol-ecules, forming dimers with R 2 (2)(6) loops. In additio ...[more]

PMID: 25484812

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