Information card for entry 4126631

Structure parameters

• Formula: C36 H28 Cl N O5 S
• Calculated formula: C36 H28 Cl N O5 S
• SMILES: S(=O)(=O)(N1C[C@H]2O[C@]2(CO[C@H](c2oc3ccccc3c12)c1cc2ccccc2cc1)c1ccc(Cl)cc1)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: 11.5856 ± 0.0005 Å
• b: 9.1759 ± 0.0004 Å
• c: 14.3288 ± 0.0006 Å
• α: 90°
• β: 101.879 ± 0.001°
• γ: 90°
• Cell volume: 1490.65 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No