Information card for entry 2202106

Structure parameters

• Formula: C12 H11 N5 O6 S
• Calculated formula: C12 H11 N5 O6 S
• SMILES: S(=O)(=O)(NC(=O)Nc1nc(OC)ccn1)c1c(N(=O)=O)cccc1
• Title of publication: 1-(4-Methoxypyrimidin-2-yl)-3-(2-nitrophenylsulfonyl)urea
• Authors of publication: Ning Ma; Zhengming Li; Jianguo Wang; Haibin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o275 - o276
• a: 5.47 ± 0.005 Å
• b: 11.413 ± 0.007 Å
• c: 12.131 ± 0.009 Å
• α: 80.493 ± 0.006°
• β: 79.839 ± 0.008°
• γ: 76.896 ± 0.009°
• Cell volume: 719.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1009
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes