Information card for entry 4132353

Structure parameters

• Formula: C19 H25 I O3
• Calculated formula: C19 H25 I O3
• SMILES: Ic1c(cc(OC)c(c1)C)CC[C@]12[C@H](C)C[C@H](O[C@H]1OC)C=C2
• Title of publication: Total Synthesis of (±)-Cephanolides B and C via a Palladium-Catalyzed Cascade Cyclization and Late-Stage sp³ C-H Bond Oxidation.
• Authors of publication: Xu, Lun; Wang, Chao; Gao, Ziwei; Zhao, Yu-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 16
• Pages of publication: 5653 - 5658
• a: 7.5257 ± 0.001 Å
• b: 13.677 ± 0.0017 Å
• c: 17.867 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1839 ± 0.4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153.01 K
• Number of distinct elements: 4
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No