Information card for entry 7112654

Structure parameters

• Formula: C17 H20 O
• Calculated formula: C17 H20 O
• SMILES: O1C2=C(CCCC2)[C@]2([C@@H](C1)[C@@H]2C)c1ccccc1.O1C2=C(CCCC2)[C@@]2([C@H](C1)[C@H]2C)c1ccccc1
• Title of publication: C-C bond migration in the cycloisomerization of oxygen-tethered 1,6-enynes
• Authors of publication: Susan M. Stevenson; Eric T. Newcomb; Eric M. Ferreira
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5239
• a: 16.9694 ± 0.0006 Å
• b: 10.1758 ± 0.0006 Å
• c: 7.7382 ± 0.0003 Å
• α: 90°
• β: 92.801 ± 0.003°
• γ: 90°
• Cell volume: 1334.61 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No