Information card for entry 2240976

Structure parameters

• Common name: cyclosulfamuron
• Chemical name: 1-{[2-(Cyclopropylcarbonyl)anilino]sulfonyl}-3-(4,6-dimethoxypyrimidin-2-yl)urea
• Formula: C17 H19 N5 O6 S
• Calculated formula: C17 H19 N5 O6 S
• SMILES: S(=O)(=O)(Nc1c(C(=O)C2CC2)cccc1)NC(=O)Nc1nc(OC)cc(OC)n1
• Title of publication: Crystal structure of cyclosulfamuron
• Authors of publication: Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o631 - o632
• a: 12.7019 ± 0.0004 Å
• b: 9.6216 ± 0.0003 Å
• c: 15.6213 ± 0.0005 Å
• α: 90°
• β: 93.6194 ± 0.0012°
• γ: 90°
• Cell volume: 1905.31 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes