Information card for entry 1515675

Structure parameters

• Formula: C19 H22 N2 O5 S
• Calculated formula: C19 H22 N2 O5 S
• SMILES: [C@@]12([C@H](CO)N([C@@H](c3ccccc3)N(c3ccccc3)O2)S(=O)(=O)OCC1)C.[C@]12([C@@H](CO)N([C@H](c3ccccc3)N(c3ccccc3)O2)S(=O)(=O)OCC1)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: 6.9683 ± 0.0013 Å
• b: 21.374 ± 0.004 Å
• c: 12.566 ± 0.003 Å
• α: 90°
• β: 91.091 ± 0.001°
• γ: 90°
• Cell volume: 1871.2 ± 0.7 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No