Information card for entry 1554966

Structure parameters

• Formula: C21 H26 Br N O2 S
• Calculated formula: C21 H26 Br N O2 S
• SMILES: Brc1ccc(S(=O)(=O)N2C[C@@H]3CCC(=C)C3=C(C2)C2CCCCC2)cc1
• 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: 10.888 ± 0.003 Å
• b: 8.651 ± 0.002 Å
• c: 10.91 ± 0.003 Å
• α: 90°
• β: 97.5 ± 0.005°
• γ: 90°
• Cell volume: 1018.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No