Information card for entry 2240914

Structure parameters

• Chemical name: 3-Hydroxy-2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohex-2-enone
• Formula: C14 H13 N O7 S
• Calculated formula: C14 H13 N O7 S
• SMILES: S(=O)(=O)(C)c1cc(N(=O)=O)c(cc1)C(=O)C1=C(O)CCCC1=O
• Title of publication: Crystal structure of the enol form of mesotrione: a benzoylcyclohexanedione herbicide
• Authors of publication: Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o548 - o549
• a: 10.4208 ± 0.0002 Å
• b: 11.2525 ± 0.0003 Å
• c: 12.355 ± 0.0003 Å
• α: 90°
• β: 95.37 ± 0.001°
• γ: 90°
• Cell volume: 1442.39 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes