Information card for entry 4127980

Structure parameters

• Formula: C24 H18 Br N O3 S
• Calculated formula: C24 H18 Br N O3 S
• SMILES: Brc1ccc(S(=O)(=O)n2cc3c(c2)c2c([C@H]3c3ccc(OC)cc3)cccc2)cc1
• Title of publication: Generation of Donor/Donor Copper Carbenes through Copper-Catalyzed Diyne Cyclization: Enantioselective and Divergent Synthesis of Chiral Polycyclic Pyrroles.
• Authors of publication: Hong, Feng-Lin; Wang, Ze-Shu; Wei, Dong-Dong; Zhai, Tong-Yi; Deng, Guo-Cheng; Lu, Xin; Liu, Rai-Shung; Ye, Long-Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 42
• Pages of publication: 16961 - 16970
• a: 5.477 ± 0.0002 Å
• b: 17.2742 ± 0.0005 Å
• c: 22.007 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2082.1 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No