Information card for entry 1507543

Structure parameters

• Formula: C12 H14 N2 O6 S
• Calculated formula: C12 H14 N2 O6 S
• SMILES: S1(=O)(=O)N(c2ccccc2N1C(=O)OCC)C(=O)OCC
• Title of publication: Highly Selective Synthesis of Heterosubstituted Aromatic Sulfamides
• Authors of publication: Hof, Fraser; Iovine, Peter M.; Johnson, Darren W.; Rebek, Julius
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 26
• Pages of publication: 4247
• a: 14.8775 ± 0.001 Å
• b: 8.8583 ± 0.0005 Å
• c: 11.1192 ± 0.0007 Å
• α: 90°
• β: 111.004 ± 0.003°
• γ: 90°
• Cell volume: 1368.02 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.1151
• Weighted residual factors for significantly intense reflections: 0.2905
• Weighted residual factors for all reflections included in the refinement: 0.2944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.447
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No