Information card for entry 4514783

Structure parameters

• Formula: C31 H31 N O2 S
• Calculated formula: C31 H31 N O2 S
• SMILES: S(=O)(=O)(NCC(=C(C#Cc1ccccc1)\C1=CCCCCC1)\c1ccccc1)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: 10.628 ± 0.0004 Å
• b: 11.4207 ± 0.0004 Å
• c: 12.9524 ± 0.0005 Å
• α: 65.936 ± 0.002°
• β: 85.626 ± 0.002°
• γ: 72.954 ± 0.002°
• Cell volume: 1370.77 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1193
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2621
• Weighted residual factors for all reflections included in the refinement: 0.2984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No