Information card for entry 1513144

Structure parameters

• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: O1C2=CC(=O)CC[C@@]32CC2=CC(=O)C=C[C@]42O[C@H]4[C@]1(C3)C.O1C2=CC(=O)CC[C@]32CC2=CC(=O)C=C[C@@]42O[C@@H]4[C@@]1(C3)C
• 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: 14.2105 ± 0.0009 Å
• b: 12.8932 ± 0.0008 Å
• c: 7.697 ± 0.0005 Å
• α: 90°
• β: 102.363 ± 0.007°
• γ: 90°
• Cell volume: 1377.53 ± 0.16 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: 0.0555
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No