Information card for entry 1513143

Structure parameters

• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O1[C@H]2CC3(C[C@]4(CCC(=O)C=C14)C2)C=CC(=O)C=C3.O1[C@@H]2CC3(C[C@@]4(CCC(=O)C=C14)C2)C=CC(=O)C=C3
• Title of publication: Iodobenzene-Catalyzed Oxabicyclo[3.2.1]octane and [4.2.1]Nonane Synthesis via Cascade C‒O/C‒C Formation
• Authors of publication: Ngatimin, Marsewi; Frey, Raphael; Levens, Alison; Nakano, Yuji; Kowalczyk, Marcin; Konstas, Kristina; Hutt, Oliver E.; Lupton, David W.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5858
• a: 13.699 ± 0.0008 Å
• b: 6.316 ± 0.0003 Å
• c: 15.3815 ± 0.0007 Å
• α: 90°
• β: 108.356 ± 0.005°
• γ: 90°
• Cell volume: 1263.14 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No