Information card for entry 1519411

Structure parameters

• Formula: C18 H19 Cl O3
• Calculated formula: C18 H19 Cl O3
• SMILES: [C@]12(C(=O)CC[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: 7.0438 ± 0.0005 Å
• b: 11.6921 ± 0.0007 Å
• c: 9.8846 ± 0.0007 Å
• α: 90°
• β: 108.47 ± 0.008°
• γ: 90°
• Cell volume: 772.13 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No