Information card for entry 4025146

Structure parameters

• Formula: C19 H16 O3
• Calculated formula: C19 H16 O3
• SMILES: O[C@@H]1c2ccccc2C(=O)C[C@@]21CCc1ccccc1C2=O.O[C@H]1c2ccccc2C(=O)C[C@]21CCc1ccccc1C2=O
• Title of publication: Diastereoselective Synthesis of 4-Hydroxytetralones via a Cascade Stetter-Aldol Reaction Catalyzed by N-Heterocyclic Carbenes
• Authors of publication: Fang-Gang Sun; Xue-Liang Huang; Song Ye
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 273 - 276
• a: 9.4943 ± 0.0019 Å
• b: 10.749 ± 0.002 Å
• c: 27.628 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2819.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No