Information card for entry 1555511

Structure parameters

• Formula: C17 H19 N O5
• Calculated formula: C17 H19 N O5
• SMILES: O=C1CC[C@@]2(O)[C@@]1(C[C@@H]([C@H]([C@@H]2N(=O)=O)c1ccccc1)C=O)C
• 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: 7.7825 ± 0.0004 Å
• b: 12.1682 ± 0.0007 Å
• c: 16.9656 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.63 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No