Information card for entry 7130104

Structure parameters

• Formula: C20 H20 O2
• Calculated formula: C20 H20 O2
• SMILES: O=C1c2c(cccc2)CC[C@@]2(O)[C@@H]1[C@@H](c1ccccc1)CC2
• Title of publication: Enantioselective transannular reactions by palladium-catalysed conjugate addition of aryl boronic acids
• Authors of publication: Prieto, Liher; Rodríguez, Verónica; Vicario, Jose L.; Reyes, Efraim; Hornillos, Valentín
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 5.82822 ± 0.00004 Å
• b: 13.8137 ± 0.00009 Å
• c: 18.94391 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1525.16 ± 0.018 ų
• Cell temperature: 150.99 ± 0.13 K
• Ambient diffraction temperature: 150.99 ± 0.13 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: 0.038
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No