Information card for entry 1507545

Structure parameters

• Formula: C16 H22 N2 O6 S
• Calculated formula: C16 H22 N2 O6 S
• SMILES: S1(=O)(=O)N(c2c(N1C(=O)OC(C)(C)C)cccc2)C(=O)OC(C)(C)C
• 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: 14.1 ± 0.006 Å
• b: 11.223 ± 0.005 Å
• c: 11.773 ± 0.005 Å
• α: 90°
• β: 93.343 ± 0.008°
• γ: 90°
• Cell volume: 1859.8 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No