Information card for entry 1519409

Structure parameters

• Formula: C17 H17 Cl O3
• Calculated formula: C17 H17 Cl O3
• SMILES: [C@]12(C(=O)C[C@@H](C1=O)[C@@H](CC2)CC(=O)c1ccc(cc1)Cl)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: 6.2836 ± 0.0003 Å
• b: 12.6214 ± 0.0007 Å
• c: 37.0026 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2934.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No