Information card for entry 1519410

Structure parameters

• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: [C@@]12(C(=O)C[C@H](C1=O)[C@@H](CC2)CC(=O)c1ccccc1)C
• Title of publication: Enantioselective synthesis of bicyclo[3.n.1]alkanes by chiral phosphoric acid-catalyzed desymmetrizing Michael cyclizations
• Authors of publication: Burns, Alan R.; Madec, Amaël G. E.; Low, Darryl W.; Roy, Iain D.; Lam, Hon Wai
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3550
• a: 12.1037 ± 0.0002 Å
• b: 6.87725 ± 0.00012 Å
• c: 16.6432 ± 0.0003 Å
• α: 90°
• β: 92.6683 ± 0.0016°
• γ: 90°
• Cell volume: 1383.88 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0829
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No