Information card for entry 1515676

Structure parameters

• Formula: C11 H19 N O5 S
• Calculated formula: C11 H19 N O5 S
• SMILES: C1C[C@]2(C[C@]2(NS(=O)(=O)O1)OC(=O)C(C)(C)C)C.C1C[C@@]2(C[C@@]2(NS(=O)(=O)O1)OC(=O)C(C)(C)C)C
• Title of publication: Rhodium catalyzed allene amidation: a facile entry into 2-amidoallylcations for unusual [3 + 3] annulation reactions
• Authors of publication: Stoll, Armin H.; Blakey, Simon B.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 112
• a: 12.6837 ± 0.0003 Å
• b: 8.7119 ± 0.0003 Å
• c: 13.9765 ± 0.0004 Å
• α: 90°
• β: 110.965 ± 0.001°
• γ: 90°
• Cell volume: 1442.15 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No