Information card for entry 4513867

Structure parameters

• Formula: C20 H19 F O
• Calculated formula: C20 H19 F O
• SMILES: Fc1cc2OC(/C(=C/c3ccccc3)C=C(c2cc1)C)(C)C
• Title of publication: Palladium(II)-Catalyzed Annulation between ortho-Alkenylphenols and Allenes. Key Role of the Metal Geometry in Determining the Reaction Outcome.
• Authors of publication: Casanova, Noelia; Del Rio, Karina P.; García-Fandiño, Rebeca; Mascareñas, José L; Gulías, Moisés
• Journal of publication: ACS catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 3349 - 3353
• a: 6.489 ± 0.0012 Å
• b: 7.157 ± 0.0013 Å
• c: 32.722 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1519.7 ± 0.5 ų
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 4
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0323
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No