Information card for entry 4025119

Structure parameters

• Formula: C28 H26 O3
• Calculated formula: C28 H26 O3
• SMILES: O[C@]12[C@H](C[C@H]1COCC2=C=C(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.O[C@@]12[C@@H](C[C@@H]1COCC2=C=C(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
• Title of publication: Silver- and Gold-Catalyzed Intramolecular Rearrangement of Propargylic Alcohols Tethered with Methylenecyclopropanes: Stereoselective Synthesis of Allenylcyclobutanols and 1-Vinyl-3-oxabicyclo[3.2.1]octan-8-one Derivatives
• Authors of publication: Liang-Feng Yao; Yin Wei; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 9466 - 9469
• a: 13.541 ± 0.0018 Å
• b: 16.611 ± 0.002 Å
• c: 10.4723 ± 0.0014 Å
• α: 90°
• β: 108.179 ± 0.003°
• γ: 90°
• Cell volume: 2237.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.131
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No