Information card for entry 2241854

Structure parameters

• Common name: azimsulfuron
• Chemical name: 1-(4,6-Dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2<i>H</i>-tetrazol-5-yl)pyrazol-5-yl]sulfonyl}urea
• Formula: C13 H16 N10 O5 S
• Calculated formula: C13 H16 N10 O5 S
• SMILES: S(=O)(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c1n(ncc1c1nn(nn1)C)C
• Title of publication: A second triclinic polymorph of azimsulfuron
• Authors of publication: Kwon, Eunjin; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1468 - 1470
• a: 7.6451 ± 0.0002 Å
• b: 15.1102 ± 0.0004 Å
• c: 17.0314 ± 0.0005 Å
• α: 67.1562 ± 0.0018°
• β: 80.5936 ± 0.0017°
• γ: 84.0996 ± 0.0017°
• Cell volume: 1787.08 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes