Information card for entry 1547072

Structure parameters

• Formula: C29 H22 O3
• Calculated formula: C29 H22 O3
• SMILES: O1[C@@](c2ccccc2)([C@H](c2ccccc2)CC(=O)c2ccccc2)c2c(cccc2)C1=O.O1[C@](c2ccccc2)([C@@H](c2ccccc2)CC(=O)c2ccccc2)c2c(cccc2)C1=O
• 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: 9.229 ± 0.007 Å
• b: 11.78 ± 0.009 Å
• c: 11.881 ± 0.008 Å
• α: 116.064 ± 0.007°
• β: 93.344 ± 0.008°
• γ: 103.846 ± 0.015°
• Cell volume: 1106.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.108
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No