Information card for entry 1503333

Structure parameters

• Formula: C32 H20 F2 O3
• Calculated formula: C32 H20 F2 O3
• SMILES: Fc1cc2[C@@H]([C@]3(C(=O)c2cc1)C(=Cc1ccc(F)cc31)C(=O)c1ccccc1)CC(=O)c1ccccc1.Fc1cc2[C@H]([C@@]3(C(=O)c2cc1)C(=Cc1ccc(F)cc31)C(=O)c1ccccc1)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: 9.8701 ± 0.0005 Å
• b: 20.1152 ± 0.0011 Å
• c: 12.7485 ± 0.0007 Å
• α: 90°
• β: 112.629 ± 0.002°
• γ: 90°
• Cell volume: 2336.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No