Information card for entry 1547073

Structure parameters

• Formula: C28 H26 O6
• Calculated formula: C28 H26 O6
• SMILES: O1[C@](c2ccccc2)(c2c(cccc2)C1=O)[C@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC.O1[C@@](c2ccccc2)(c2c(cccc2)C1=O)[C@@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC
• Title of publication: Highly Diastereoselective Crown Ether Catalyzed Arylogous Michael Reaction of 3-Aryl Phthalides.
• Authors of publication: Sicignano, Marina; Dentoni Litta, Antonella; Schettini, Rosaria; De Riccardis, Francesco; Pierri, Giovanni; Tedesco, Consiglia; Izzo, Irene; Della Sala, Giorgio
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4383 - 4386
• a: 11.5473 ± 0.0019 Å
• b: 11.75 ± 0.002 Å
• c: 18.402 ± 0.003 Å
• α: 78.259 ± 0.009°
• β: 74.402 ± 0.008°
• γ: 88.332 ± 0.01°
• Cell volume: 2353.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2038
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No