Information card for entry 2218726

Structure parameters

• Common name: Chlorimuron-ethyl
• Chemical name: Ethyl 2-{N-[N-(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
• Formula: C15 H15 Cl N4 O6 S
• Calculated formula: C15 H15 Cl N4 O6 S
• SMILES: Clc1nc(NC(=O)NS(=O)(=O)c2c(C(=O)OCC)cccc2)nc(OC)c1
• Title of publication: Ethyl 2-{<i>N</i>-[<i>N</i>-(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
• Authors of publication: Lu, Chui; Li, Fang-Shi; Yu, Da-Sheng; Yao, Wei; Liu, Yin-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1248
• a: 7.821 ± 0.0016 Å
• b: 12.31 ± 0.003 Å
• c: 20.2 ± 0.004 Å
• α: 94.97 ± 0.03°
• β: 97.58 ± 0.03°
• γ: 93.76 ± 0.03°
• Cell volume: 1914.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1425
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes