Information card for entry 1555153

Structure parameters

• Formula: C17 H16 O2
• Calculated formula: C17 H16 O2
• SMILES: O1[C@@H](c2cc3c(cc2)cccc3)[C@@H]2COCC=C2C1
• Title of publication: Diastereoselective bicyclization of enynols via gold catalysis
• Authors of publication: Cecchini, Chiara; Cera, Gianpiero; Lanzi, Matteo; Marchiò, Luciano; Malacria, Max; Maestri, Giovanni
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3584
• a: 7.3872 ± 0.0002 Å
• b: 10.8747 ± 0.0003 Å
• c: 16.4977 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1325.32 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No