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Information card for entry 1553431
Preview
| Coordinates | 1553431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H28 N4 O3 |
|---|---|
| Calculated formula | C31 H28 N4 O3 |
| SMILES | O=C1N(c2c([C@@]1(NC(=O)OC(C)(C)C)CC(=C(C#N)C#N)c1ccccc1)cccc2)Cc1ccccc1 |
| Title of publication | An organocatalytic enantioselective vinylogous Mannich reaction of α,α-dicyanoolefins with isatin N-Boc ketimines |
| Authors of publication | Zhu, Yi; Li, Yao; Meng, Qingbin; Li, Xin |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 709 |
| a | 9.837 ± 0.002 Å |
| b | 10.113 ± 0.002 Å |
| c | 14.456 ± 0.003 Å |
| α | 90° |
| β | 106.063 ± 0.008° |
| γ | 90° |
| Cell volume | 1382 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234989 (current) | 2019-11-23 | cif/ Adding structures of 1553431 via cif-deposit CGI script. |
1553431.cif |
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Users of the data should acknowledge the original authors of the
structural data.