Information card for entry 4134717

Structure parameters

• Formula: C29 H27 N O3 S
• Calculated formula: C29 H27 N O3 S
• 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: 9.7618 ± 0.0001 Å
• b: 10.0699 ± 0.0001 Å
• c: 12.2302 ± 0.0001 Å
• α: 90°
• β: 101.541 ± 0.001°
• γ: 90°
• Cell volume: 1177.93 ± 0.02 ų
• Cell temperature: 99.8 ± 0.9 K
• Ambient diffraction temperature: 99.8 ± 0.9 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No