Information card for entry 7117578

Structure parameters

• Formula: C20 H20 O
• Calculated formula: C20 H20 O
• SMILES: O1[C@@]2(CC(=C[C@H]1CC2)c1ccccc1)Cc1ccccc1.O1[C@]2(CC(=C[C@@H]1CC2)c1ccccc1)Cc1ccccc1
• Title of publication: Au(i)-catalyzed synthesis of 8-oxabicyclo[3.2.1]oct-2-enes and 9-oxabicyclo[3.3.1]nona-2,6-dienes from enynol via oxonium/Prins-type cyclization.
• Authors of publication: Vandavasi, Jaya Kishore; Hu, Wan-Ping; Boominathan, Siva Senthil Kumar; Guo, Bing-Chun; Hsiao, Cheng-Tien; Wang, Jeh-Jeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 62
• Pages of publication: 12435 - 12438
• a: 6.2076 ± 0.0008 Å
• b: 15.3283 ± 0.0017 Å
• c: 16.201 ± 0.002 Å
• α: 90°
• β: 95.237 ± 0.013°
• γ: 90°
• Cell volume: 1535.1 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• 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: 0.1707
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No