Information card for entry 4117493

Structure parameters

• Formula: C19 H24 O4
• Calculated formula: C19 H24 O4
• SMILES: O[C@@]12[C@@](Cc3c1ccc(OC)c3)(CC(=C)C2)C(=O)OC(C)(C)C.O[C@]12[C@](Cc3c1ccc(OC)c3)(CC(=C)C2)C(=O)OC(C)(C)C
• Title of publication: Highly Enantioselective Copper-Catalyzed Alkylation of β-Ketoesters and Subsequent Cyclization to Spirolactones/Bi-spirolactones
• Authors of publication: Qing-Hai Deng; Hubert Wadepohl; Lutz H. Gade
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2946 - 2949
• a: 11.858 ± 0.006 Å
• b: 6.136 ± 0.003 Å
• c: 23.502 ± 0.011 Å
• α: 90°
• β: 95.347 ± 0.01°
• γ: 90°
• Cell volume: 1702.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No