Information card for entry 4127470

Structure parameters

• Chemical name: (S)-11a-hydroxy-7-methoxy-1,2,3,10,11,11a-hexahydro-5H- dibenzo[a,d][7]annulen-5-one
• Formula: C16 H18 O3
• Calculated formula: C16 H18 O3
• SMILES: O(c1cc2C(=O)C3=CCCC[C@]3(O)CCc2cc1)C
• Title of publication: Catalytic Enantioselective Transannular Morita-Baylis-Hillman Reaction.
• Authors of publication: Mato, Raquel; Manzano, Rubén; Reyes, Efraim; Carrillo, Luisa; Uria, Uxue; Vicario, Jose L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9495 - 9499
• a: 9.33848 ± 0.00014 Å
• b: 7.41455 ± 0.00012 Å
• c: 9.7064 ± 0.00015 Å
• α: 90°
• β: 91.6489 ± 0.0014°
• γ: 90°
• Cell volume: 671.799 ± 0.018 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No