Information card for entry 4513865

Structure parameters

• Chemical name: LM1NC377
• Formula: C20 H20 O
• Calculated formula: C20 H20 O
• SMILES: c12c(cccc1)C(=CC(=C\c1ccccc1)/C(O2)(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: 8.4103 ± 0.0003 Å
• b: 8.8487 ± 0.0003 Å
• c: 20.8277 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1550 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0558
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No