Information card for entry 1555510

Structure parameters

• Formula: C23 H23 N O5
• Calculated formula: C23 H23 N O5
• SMILES: O=C[C@H]1[C@H](c2ccccc2)[C@@H](N(=O)=O)[C@H]([C@]2([C@]1(O)CCC2=O)C)c1ccccc1.O=C[C@@H]1[C@@H](c2ccccc2)[C@H](N(=O)=O)[C@@H]([C@@]2([C@@]1(O)CCC2=O)C)c1ccccc1
• Title of publication: Organocatalytic Enantioselective Michael-Michael-Henry Reaction Cascade. An Entry to Highly Functionalized Hajos-Parrish-Type Ketones with Five to Six Contiguous Stereogenic Centers and Two Quaternary Carbons.
• Authors of publication: Raja, Arun; Hong, Bor-Cherng; Liao, Ju-Hsiou; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1760 - 1763
• a: 16.5186 ± 0.0017 Å
• b: 6.7973 ± 0.0007 Å
• c: 17.4934 ± 0.0018 Å
• α: 90°
• β: 97.222 ± 0.002°
• γ: 90°
• Cell volume: 1948.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No