Information card for entry 4038430

Structure parameters

• Formula: C20 H20 O4
• Calculated formula: C20 H20 O4
• SMILES: O(C(=O)[C@@]1(OC(=O)c2c1cccc2)Cc1ccccc1)C(C)(C)C
• Title of publication: An Entry to Enantioenriched 3,3-Disubstituted Phthalides through Asymmetric Phase-Transfer-Catalyzed γ-Alkylation.
• Authors of publication: Sicignano, Marina; Schettini, Rosaria; Pierri, Giovanni; Marino, Maria Leda; Izzo, Irene; De Riccardis, Francesco; Bernardi, Luca; Sala, Giorgio Della
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.0173 ± 0.0002 Å
• b: 16.885 ± 0.0005 Å
• c: 17.2658 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1754.24 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0355
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No