Information card for entry 4126627

Structure parameters

• Formula: C36 H28 Cl N O5 S
• Calculated formula: C36 H28 Cl N O5 S
• 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: 12.7272 ± 0.0004 Å
• b: 9.0183 ± 0.0003 Å
• c: 13.532 ± 0.0004 Å
• α: 90°
• β: 104.603 ± 0.001°
• γ: 90°
• Cell volume: 1503 ± 0.08 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: 0.044
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No