Information card for entry 4126630

Structure parameters

• Formula: C32 H27 N O4 S
• Calculated formula: C32 H27 N O4 S
• SMILES: S(=O)(=O)([C@@H]1CN=C2c3ccccc3O[C@@]32[C@@H](OC[C@]13c1ccccc1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)([C@H]1CN=C2c3ccccc3O[C@]32[C@H](OC[C@@]13c1ccccc1)c1ccccc1)c1ccc(cc1)C
• 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: 8.1378 ± 0.0004 Å
• b: 12.5793 ± 0.0006 Å
• c: 12.7814 ± 0.0006 Å
• α: 94.224 ± 0.003°
• β: 98.277 ± 0.003°
• γ: 92.505 ± 0.004°
• Cell volume: 1289.3 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No