Information card for entry 1563532

Structure parameters

• Common name: Marek167b (Rahul Suresh)
• Formula: C16 H20 O5
• Calculated formula: C16 H20 O5
• SMILES: O=C(c1ccccc1)C[C@H](C(=O)OCC)[C@H](C)CC(=O)O.O=C(c1ccccc1)C[C@@H](C(=O)OCC)[C@@H](C)CC(=O)O
• Title of publication: Stereoselective Tandem Iridium-Catalyzed Alkene Isomerization-Cope Rearrangement of ω-diene Epoxides: Efficient Access to Acyclic 1,6-Dicarbonyl Compounds
• Authors of publication: Suresh, Rahul; Massad, Itai; Marek, Ilan
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 18 ± 0.003 Å
• b: 5.587 ± 0.0009 Å
• c: 15.124 ± 0.002 Å
• α: 90°
• β: 94.465 ± 0.004°
• γ: 90°
• Cell volume: 1516.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No