Information card for entry 4129507

Structure parameters

• Formula: C28 H31 N O4
• Calculated formula: C28 H31 N O4
• SMILES: C1(CC(C1)(c1ccccc1)c1ccccc1)(CC(C)O/N=C/c1c(cccc1OC)OC)O
• Title of publication: Cyclic Ether Synthesis via Palladium-Catalyzed Directed Dehydrogenative Annulation at Unactivated Terminal Positions.
• Authors of publication: Thompson, Samuel J.; Thach, Danny Q.; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 36
• Pages of publication: 11586 - 11589
• a: 11.5 ± 0.003 Å
• b: 14.485 ± 0.004 Å
• c: 14.038 ± 0.004 Å
• α: 90°
• β: 98.392 ± 0.003°
• γ: 90°
• Cell volume: 2313.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No