Information card for entry 2240796

Structure parameters

• Common name: oryzalin
• Chemical name: 4-Dipropylamino-3,5-dinitrobenzenesulfonamide
• Formula: C12 H18 N4 O6 S
• Calculated formula: C12 H18 N4 O6 S
• SMILES: S(=O)(=O)(N)c1cc(N(=O)=O)c(N(CCC)CCC)c(N(=O)=O)c1
• Title of publication: Crystal structure of oryzalin
• Authors of publication: Kang, Gihaeng; Kim, Jineun; Jeon, Youngeun; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o429
• a: 7.6057 ± 0.0002 Å
• b: 8.2463 ± 0.0002 Å
• c: 12.8657 ± 0.0002 Å
• α: 73.901 ± 0.001°
• β: 86.059 ± 0.001°
• γ: 83.549 ± 0.001°
• Cell volume: 769.77 ± 0.03 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: 0.0354
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes