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Information card for entry 1545592
Preview
| Coordinates | 1545592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H26 N2 O5 S |
|---|---|
| Calculated formula | C26 H26 N2 O5 S |
| SMILES | S(=O)(=O)(N1[C@@H]([C@H](N(c2ccccc2)C1=O)c1ccccc1)CC(=O)OCC)c1ccc(cc1)C |
| Title of publication | Synthesis of Enantioenriched γ-Amino-α,β-unsaturated Esters Utilizing Palladium-Catalyzed Rearrangement of Allylic Carbamates for Direct Application to Formal [3 + 2] Cycloaddition |
| Authors of publication | Kondoh, Azusa; Kamata, Yuji; Terada, Masahiro |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 12.2554 ± 0.0007 Å |
| b | 15.2305 ± 0.0009 Å |
| c | 13.7518 ± 0.0009 Å |
| α | 90° |
| β | 109.929 ± 0.008° |
| γ | 90° |
| Cell volume | 2413.1 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194334 (current) | 2017-03-18 | cif/ Adding structures of 1545592 via cif-deposit CGI script. |
1545592.cif |
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Users of the data should acknowledge the original authors of the
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