Information card for entry 4133315

Structure parameters

• Formula: C16 H18 O3
• Calculated formula: C16 H18 O3
• SMILES: O=C1O[C@@H]2[C@@H]([C@@H](C(C)C)C(=O)[C@@H]2C1)c1ccccc1.O=C1O[C@H]2[C@H]([C@H](C(C)C)C(=O)[C@H]2C1)c1ccccc1
• Title of publication: Chemodivergent and Diastereoselective Synthesis of γ-Lactones and γ-Lactams: A Heterogeneous Palladium-Catalyzed Oxidative Tandem Process.
• Authors of publication: Li, Man-Bo; Inge, A. Ken; Posevins, Daniels; Gustafson, Karl P. J.; Qiu, Youai; Bäckvall, Jan-E
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 44
• Pages of publication: 14604 - 14608
• a: 16.0554 ± 0.001 Å
• b: 6.2996 ± 0.0004 Å
• c: 14.4609 ± 0.0009 Å
• α: 90°
• β: 106.151 ± 0.004°
• γ: 90°
• Cell volume: 1404.89 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2342
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No