Information card for entry 2242278

Structure parameters

• Common name: penoxsulam
• Chemical name: 2-(2,2-Difluoroethoxy)-<i>N</i>-(5,8-dimethoxy-1,2,4-triazolo[1,5-<i>c</i>]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
• Formula: C16 H14 F5 N5 O5 S
• Calculated formula: C16 H14 F5 N5 O5 S
• SMILES: S(=O)(=O)(Nc1nc2n(n1)c(OC)ncc2OC)c1c(OCC(F)F)cccc1C(F)(F)F
• Title of publication: Crystal structure of penoxsulam
• Authors of publication: Park, Hyunjin; Kim, Jineun; Chiang, Hojae; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1312 - 1315
• a: 8.1945 ± 0.0003 Å
• b: 8.3733 ± 0.0003 Å
• c: 28.3277 ± 0.0009 Å
• α: 82.698 ± 0.002°
• β: 84.183 ± 0.002°
• γ: 81.814 ± 0.002°
• Cell volume: 1901.42 ± 0.12 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: 0.0541
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes