Information card for entry 7117576

Structure parameters

• Formula: C22 H22 O
• Calculated formula: C22 H22 O
• SMILES: O1[C@@H]2CC(=C[C@]1(Cc1c2cccc1)C1CC1)c1ccc(cc1)C.O1[C@H]2CC(=C[C@@]1(Cc1c2cccc1)C1CC1)c1ccc(cc1)C
• 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: 18.8889 ± 0.001 Å
• b: 5.8024 ± 0.0003 Å
• c: 15.156 ± 0.0008 Å
• α: 90°
• β: 95.856 ± 0.005°
• γ: 90°
• Cell volume: 1652.44 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0863
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No