Information card for entry 1514707

Structure parameters

• Formula: C17 H17 N O6 S
• Calculated formula: C17 H17 N O6 S
• SMILES: S(=O)(=O)(Oc1ccc(cc1)COC(=O)O/N=C(/c1ccccc1)C)C
• Title of publication: Rapid and selective spiro-cyclisations of O-centred radicals onto aromatic acceptors
• Authors of publication: McBurney, Roy T.; Eisenschmidt, Annika; Slawin, Alexandra M. Z.; Walton, John C.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2028
• a: 5.707 ± 0.007 Å
• b: 7.877 ± 0.011 Å
• c: 18.99 ± 0.03 Å
• α: 98.61 ± 0.06°
• β: 91.4 ± 0.08°
• γ: 91.03 ± 0.03°
• Cell volume: 844 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.4028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No