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Crystal structure of the enol form of mesotrione: a benzoyl-cyclo-hexa-nedione herbicide.

ABSTRACT: The title compound [systematic name: 3-hy-droxy-2-(4-methyl-sulfonyl-2-nitro-benzo-yl)cyclo-hex-2-enone], C14H13NO7S, is the enol form of a benzoyl-cyclo-hexa-nedione herbicide. As a result of this tautomerization, there is intra-molecular O-H?O hydrogen bond enclosing an S(6) ring motif. The cyclo-hexene ring has an envelope conformation, with the central CH2 C atom as the flap. Its mean plane is inclined to the benzene ring by 87.46?(8)°. In the crystal, mol-ecules are linked by a series of C-H?O hydrogen bonds, forming a three-dimensional framework.

SUBMITTER: Kang G

PROVIDER: S-EPMC4571390 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

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Crystal structure of the enol form of mesotrione: a benzoyl-cyclo-hexa-nedione herbicide.

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

Acta crystallographica. Section E, Crystallographic communications 20150708 Pt 8

The title compound [systematic name: 3-hy-droxy-2-(4-methyl-sulfonyl-2-nitro-benzo-yl)cyclo-hex-2-enone], C14H13NO7S, is the enol form of a benzoyl-cyclo-hexa-nedione herbicide. As a result of this tautomerization, there is intra-molecular O-H⋯O hydrogen bond enclosing an S(6) ring motif. The cyclo-hexene ring has an envelope conformation, with the central CH2 C atom as the flap. Its mean plane is inclined to the benzene ring by 87.46 (8)°. In the crystal, mol-ecules are linked by a series of C- ...[more]

PMID: 26396790

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