Information card for entry 1554961

Structure parameters

• Formula: C30 H29 N O3 S
• Calculated formula: C30 H29 N O3 S
• SMILES: S(=O)(=O)(N1CC(O)(C(=C(C1)C)/C(=C/C#Cc1ccccc1)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: 9.8296 ± 0.0013 Å
• b: 13.4413 ± 0.0017 Å
• c: 22.608 ± 0.003 Å
• α: 90°
• β: 94.433 ± 0.003°
• γ: 90°
• Cell volume: 2978.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No