Information card for entry 1554963

Structure parameters

• Formula: C22 H29 N O2 S
• Calculated formula: C22 H29 N O2 S
• SMILES: S(=O)(=O)(N1CC(=C2[C@H](CC=C2C)C1)C1CCCCC1)c1ccc(cc1)C
• Title of publication: Rh(i)-Catalyzed stereoselective intramolecular cycloaddition reactions of ene-vinylidenecyclopropanes for the construction of fused 6,5-bicyclic skeletons with a quaternary all-carbon stereocenter
• Authors of publication: Rui, Kang-Hua; Yang, Song; Wei, Yin; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2506
• a: 8.87 ± 0.0016 Å
• b: 10.6671 ± 0.0018 Å
• c: 21.508 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2035 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No