Information card for entry 7117579

Structure parameters

• Formula: C18 H16 O
• Calculated formula: C18 H16 O
• SMILES: O1[C@@H]2c3c(cccc3)[C@]1(C=C(C2)c1ccccc1)C.O1[C@H]2c3c(cccc3)[C@@]1(C=C(C2)c1ccccc1)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: 5.5946 ± 0.0004 Å
• b: 9.1084 ± 0.0007 Å
• c: 26.337 ± 0.002 Å
• α: 90°
• β: 90.82 ± 0.003°
• γ: 90°
• Cell volume: 1341.94 ± 0.17 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.09
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No