Information card for entry 4515791

Structure parameters

• Formula: C24 H24 N2 O2 S
• Calculated formula: C24 H24 N2 O2 S
• SMILES: S(=O)(=O)(N/N=C/C(c1cc2ccccc2cc1)(CC=C)C=C)c1ccc(cc1)C
• Title of publication: Pd-Catalyzed Umpolung of π‒Allylpalladium Intermediates: Assembly of All-Carbon α-Vinyl Quaternary Aldehydes through C(sp3)‒C(sp3) Coupling
• Authors of publication: Wang, Huifei; Qiu, Shuxian; Wang, Sasa; Zhai, Hongbin
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11960
• a: 9.9646 ± 0.0015 Å
• b: 31.521 ± 0.005 Å
• c: 6.9339 ± 0.0007 Å
• α: 90°
• β: 101.603 ± 0.012°
• γ: 90°
• Cell volume: 2133.4 ± 0.5 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.1276
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2589
• Weighted residual factors for all reflections included in the refinement: 0.2933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No