Information card for entry 4134716

Structure parameters

• Formula: C32 H31 N O3 S
• Calculated formula: C32 H31 N O3 S
• SMILES: S(=O)(=O)(n1cc2[C@@]34[C@@H]([C@](c5ccc(OC)cc5)(c2c1)[C@H](c1ccccc1)C4)CCC3)c1ccc(cc1)C
• Title of publication: Copper-Catalyzed Asymmetric Reaction of Alkenyl Diynes with Styrenes by Formal [3 + 2] Cycloaddition via Cu-Containing All-Carbon 1,3-Dipoles: Access to Chiral Pyrrole-Fused Bridged [2.2.1] Skeletons.
• Authors of publication: Hong, Feng-Lin; Chen, Yang-Bo; Ye, Si-Han; Zhu, Guang-Yu; Zhu, Xin-Qi; Lu, Xin; Liu, Rai-Shung; Ye, Long-Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 16
• Pages of publication: 7618 - 7626
• a: 9.9875 ± 0.0001 Å
• b: 11.3241 ± 0.0001 Å
• c: 46.9874 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5314.25 ± 0.08 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.0356
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No