Information card for entry 2202167

Structure parameters

• Formula: C14 H14 N4 O6 S
• Calculated formula: C14 H14 N4 O6 S
• SMILES: S(=O)(=O)(NC(=O)Nc1nc(OC)ccn1)c1c(cccc1)C(=O)OC
• Title of publication: Methyl 2-(4-methoxypyrimidin-2-ylcarbamoylsulfamoyl)benzoate
• Authors of publication: Ning Ma; Baolei Wang; Jianguo Wang; Haibin Song; Suhua Wang; Zhengming Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o438 - o440
• a: 7.129 ± 0.002 Å
• b: 7.529 ± 0.002 Å
• c: 16.371 ± 0.005 Å
• α: 94.35 ± 0.005°
• β: 101.426 ± 0.005°
• γ: 100.753 ± 0.005°
• Cell volume: 840.3 ± 0.4 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: 0.1211
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes