Information card for entry 1554554

Structure parameters

• Formula: C20 H29 N O S
• Calculated formula: C20 H29 N O S
• SMILES: S(=O)(N1CC=CC[C@@]2(CCC[C@@H]12)Cc1ccccc1)C(C)(C)C
• Title of publication: Diastereoselective Rh-catalyzed decarboxylative allylation to form quaternary stereocenters using sulfinimine as the directing group
• Authors of publication: Qin, Shuanglin; Liu, Tongtong; Luo, Yunhao; Jiang, Shende; Yang, Guang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 732
• a: 10.5315 ± 0.0008 Å
• b: 7.0899 ± 0.0004 Å
• c: 12.4878 ± 0.0012 Å
• α: 90°
• β: 105.29 ± 0.008°
• γ: 90°
• Cell volume: 899.43 ± 0.13 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No