Information card for entry 4033068

Structure parameters

• Formula: C17 H20 O
• Calculated formula: C17 H20 O
• SMILES: C1C[C@@H]2[C@@]3([C@@H](CC2)CC(=C\c2ccccc2)/C3)O1.C1C[C@H]2[C@]3([C@H](CC2)CC(=C\c2ccccc2)/C3)O1
• Title of publication: Palladium-Catalyzed Cascade Assembly of Tricyclic Spiroethers from Diene-Alcohol Precursors.
• Authors of publication: Lankri, David; Mostinski, Yelena; Tsvelikhovsky, Dmitry
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9452 - 9463
• a: 23.131 ± 0.004 Å
• b: 8.671 ± 0.002 Å
• c: 13.663 ± 0.002 Å
• α: 90°
• β: 104.576 ± 0.003°
• γ: 90°
• Cell volume: 2652.2 ± 0.9 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.079
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No