Information card for entry 4028689

Structure parameters

• Formula: C12 H11 N O4 S
• Calculated formula: C12 H11 N O4 S
• SMILES: S1(=O)(=O)c2cc3OCOc3cc2C2(C)CN1C=C2
• Title of publication: Halonium Ion Triggered Rearrangement of Unsaturated Benzo-Annulated Bi- and Tricyclic Sulfonamides
• Authors of publication: Kimberly Geoghegan; Shaun Smullen; Paul Evans
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10443 - 10451
• a: 8.7295 ± 0.0003 Å
• b: 9.9483 ± 0.0002 Å
• c: 13.9369 ± 0.0004 Å
• α: 96.205 ± 0.002°
• β: 104.131 ± 0.003°
• γ: 100.355 ± 0.002°
• Cell volume: 1139.85 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0585
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No