Information card for entry 1503335

Structure parameters

• Formula: C24 H16 O3
• Calculated formula: C24 H16 O3
• SMILES: O[C@@H]1[C@]2(C(=O)c3c1cccc3)C(=Cc1ccccc21)C(=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: 11.0811 ± 0.0004 Å
• b: 12.4394 ± 0.0004 Å
• c: 12.5442 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1729.12 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No