Information card for entry 7117577

Structure parameters

• Formula: C25 H20 O3
• Calculated formula: C25 H20 O3
• SMILES: O1[C@H]2CC(=C[C@@]1(Cc1c2cc2OCOc2c1)c1ccccc1)c1ccccc1.O1[C@@H]2CC(=C[C@]1(Cc1c2cc2OCOc2c1)c1ccccc1)c1ccccc1
• 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: 5.8013 ± 0.0003 Å
• b: 11.3046 ± 0.0007 Å
• c: 15.3699 ± 0.001 Å
• α: 110.966 ± 0.003°
• β: 92.458 ± 0.003°
• γ: 102.961 ± 0.002°
• Cell volume: 908.83 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No