Information card for entry 1548769

Structure parameters

• Formula: C17 H19 Cl O4
• Calculated formula: C17 H19 Cl O4
• SMILES: O1C(=O)[C@@](CCC1)(C(=O)OCC)C/C=C/c1ccc(Cl)cc1
• Title of publication: Nickel-catalyzed enantioselective allylic alkylation of lactones and lactams with unactivated allylic alcohols.
• Authors of publication: Ngamnithiporn, Aurapat; Jette, Carina I.; Bachman, Shoshana; Virgil, Scott C.; Stoltz, Brian M.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 2547 - 2551
• a: 6.9832 ± 0.0006 Å
• b: 8.5007 ± 0.0007 Å
• c: 26.483 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1572.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0278
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No