Information card for entry 2311419

Structure parameters

• Common name: flucetosulfuron
• Chemical name: 1-[3-({[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)pyridin-2-yl]-\ 2-fluoropropyl 2-methoxyacetate
• Formula: C18 H22 F N5 O8 S
• Calculated formula: C18 H22 F N5 O8 S
• SMILES: S(=O)(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c1c(nccc1)[C@H](OC(=O)COC)[C@H](F)C.S(=O)(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c1c(nccc1)[C@@H](OC(=O)COC)[C@@H](F)C
• Title of publication: Crystal structure of flucetosulfuron.
• Authors of publication: Park, Hyunjin; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1439 - 1442
• a: 8.3993 ± 0.0003 Å
• b: 9.103 ± 0.0003 Å
• c: 15.6862 ± 0.0005 Å
• α: 92.116 ± 0.002°
• β: 101.113 ± 0.002°
• γ: 112.81 ± 0.002°
• Cell volume: 1076.53 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No