Information card for entry 4126629

Structure parameters

• Formula: C36 H28 Cl N O4 S
• Calculated formula: C36 H28 Cl N O4 S
• SMILES: Clc1ccc(C2=CCN(S(=O)(=O)c3ccc(cc3)C)c3c4c(oc3[C@@H](OC2)c2cc3ccccc3cc2)cccc4)cc1
• 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: 9.7883 ± 0.0011 Å
• b: 10.7643 ± 0.0011 Å
• c: 27.458 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2893.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No