Literature DB >> 26396790

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

Gihaeng Kang1, Jineun Kim1, Hyunjin Park1, Tae Ho Kim1.   

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.

Entities:  

Keywords:  crystal structure; enol form; intra­molecular O—H⋯O hydrogen bond.; tautomerization

Year:  2015        PMID: 26396790      PMCID: PMC4571390          DOI: 10.1107/S2056989015012803

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


  4 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  Crystal structure refinement with SHELXL.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr C Struct Chem       Date:  2015-01-01       Impact factor: 1.172

3.  2-[(Anilino)(2-nitro-phen-yl)meth-yl]cyclo-hexa-none.

Authors:  Bagher Eftekhari-Sis; Sahar Mohajer; Orhan Büyükgüngör
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2012-09-01

4.  (4-Meth-oxy-phen-yl)(4-methyl-cyclo-hex-yl)methanone.

Authors:  Wei Liu; Lida Tang
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2012-09-05
  4 in total

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