Information card for entry 1554965

Structure parameters

• Formula: C23 H33 N O2 S
• Calculated formula: C23 H33 N O2 S
• SMILES: S(=O)(=O)(N1CC(=C2[C@@H](CC[C@]2(C1)C)C)C1CCCCC1)c1ccc(cc1)C.S(=O)(=O)(N1CC(=C2[C@H](CC[C@@]2(C1)C)C)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: 19.505 ± 0.003 Å
• b: 8.6857 ± 0.0013 Å
• c: 13.1687 ± 0.0016 Å
• α: 90°
• β: 92.309 ± 0.004°
• γ: 90°
• Cell volume: 2229.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1115
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No