Information card for entry 4126628

Structure parameters

• Formula: C68 H64 N2 O9 S2
• Calculated formula: C68 H64 N2 O9 S2
• Title of publication: Nine-Membered Benzofuran-Fused Heterocycles: Enantioselective Synthesis by Pd-Catalysis and Rearrangement via Transannular Bond Formation.
• Authors of publication: Rong, Zi-Qiang; Yang, Li-Cheng; Liu, Song; Yu, Zhaoyuan; Wang, Ya-Nong; Tan, Zher Yin; Huang, Rui-Zhi; Lan, Yu; Zhao, Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 14.7304 ± 0.0004 Å
• b: 18.4422 ± 0.0005 Å
• c: 21.3432 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5798.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0497
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No