Information card for entry 1508712

Structure parameters

• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: O1C(=O)[C@@H]([C@H]2C3=C(C(=O)C[C@@H]3C[C@H]2C1)c1ccccc1)C(=O)OCC.O1C(=O)[C@H]([C@@H]2C3=C(C(=O)C[C@H]3C[C@@H]2C1)c1ccccc1)C(=O)OCC
• Title of publication: Organocatalytic asymmetric anti-selective Michael reactions of aldehydes and the sequential reduction/lactonization/Pauson-Khand reaction for the enantioselective synthesis of highly functionalized hydropentalenes.
• Authors of publication: Hong, Bor-Cherng; Dange, Nitin S.; Yen, Po-Jen; Lee, Gene-Hsiang; Liao, Ju-Hsiou
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5346 - 5349
• a: 10.7107 ± 0.0012 Å
• b: 8.0875 ± 0.0009 Å
• c: 19.702 ± 0.002 Å
• α: 90°
• β: 101.638 ± 0.002°
• γ: 90°
• Cell volume: 1671.6 ± 0.3 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: 0.0824
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No