Information card for entry 1503334

Structure parameters

• Formula: C32 H24 O4
• Calculated formula: C32 H24 O4
• SMILES: O=C1[C@@]2([C@@H]([C@@H](O)c3ccccc23)C(=O)c2ccccc2)[C@@H](c2ccccc12)CC(=O)c1ccccc1.O=C1[C@]2([C@H]([C@H](O)c3ccccc23)C(=O)c2ccccc2)[C@H](c2ccccc12)CC(=O)c1ccccc1
• Title of publication: NHC-catalyzed spiro bis-indane formation via domino Stetter-aldol-Michael and Stetter-aldol-aldol reactions.
• Authors of publication: Sánchez-Larios, Eduardo; Holmes, Janice M.; Daschner, Crystal L.; Gravel, Michel
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 5772 - 5775
• a: 12.3211 ± 0.0006 Å
• b: 18.0094 ± 0.0009 Å
• c: 11.1151 ± 0.0006 Å
• α: 90°
• β: 98.367 ± 0.002°
• γ: 90°
• Cell volume: 2440.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No