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Information card for entry 1547863
Preview
| Coordinates | 1547863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31.5 H27 F2 N2 O4.5 |
|---|---|
| Calculated formula | C31.5 H27 F2 N2 O4.5 |
| SMILES | Fc1ccc([C@H]2[C@@]3(C(=O)N(c4c3cccc4)C)C[C@@H]3[C@@H]2C=C(C=O)[C@H]([C@@H]3N(=O)=O)c2ccc(F)cc2)cc1.O=C(C)C |
| Title of publication | Organocatalytic Enantioselective Michael-Michael-Michael-Aldol Condensation Reactions: Control of Six Stereocenters in a Quadruple-Cascade Asymmetric Synthesis of Polysubstituted Spirocyclic Oxindoles. |
| Authors of publication | Chaudhari, Prakash D.; Hong, Bor-Cherng; Lee, Gene-Hsiang |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 22 |
| Pages of publication | 6112 - 6115 |
| a | 24.0915 ± 0.0005 Å |
| b | 9.3008 ± 0.0002 Å |
| c | 12.4495 ± 0.0003 Å |
| α | 90° |
| β | 99.6191 ± 0.0006° |
| γ | 90° |
| Cell volume | 2750.34 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547863.cif |
| 204887 | 2018-01-06 | cif/ Updating files of 1547860, 1547861, 1547862, 1547863 Original log message: Adding full bibliography for 1547860--1547863.cif. |
1547863.cif |
| 202504 | 2017-11-02 | cif/ Adding structures of 1547863 via cif-deposit CGI script. |
1547863.cif |
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Users of the data should acknowledge the original authors of the
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