Information card for entry 4514784

Structure parameters

• Formula: C28 H27 N O2 S
• Calculated formula: C28 H27 N O2 S
• SMILES: S(=O)(=O)(N1C(C(=C(C\1=C\c1ccccc1)C(=C)C)c1ccccc1)C)c1ccc(C)cc1
• Title of publication: Palladium-Catalyzed Stereospecific Oxidative Cascade Reaction of Allenes for the Construction of Pyrrole Rings: Control of Reactivity and Selectivity
• Authors of publication: Li, Man-Bo; Grape, Erik Svensson; Bäckvall, Jan-E.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 5184
• a: 14.0088 ± 0.0003 Å
• b: 9.652 ± 0.0002 Å
• c: 19.0811 ± 0.0004 Å
• α: 90°
• β: 109.714 ± 0.001°
• γ: 90°
• Cell volume: 2428.79 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No