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Information card for entry 1558398
Preview
| Coordinates | 1558398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 N O3 |
|---|---|
| Calculated formula | C16 H19 N O3 |
| SMILES | O=C1N(CC[C@@]21[C@@H](O)CCCC2)C(=O)c1ccccc1 |
| Title of publication | Catalytic Enantioselective Synthesis of Carbocyclic and Heterocyclic Spiranes via a Decarboxylative Aldol Cyclization |
| Authors of publication | Inanaga, Kazato; Wollenburg, Marco; Bachman, Shoshana; Hafeman, Nicholas; Stoltz, Brian M. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 6.0356 ± 0.0004 Å |
| b | 10.8751 ± 0.0009 Å |
| c | 10.5262 ± 0.0007 Å |
| α | 90° |
| β | 97.925 ± 0.003° |
| γ | 90° |
| Cell volume | 684.32 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253385 (current) | 2020-06-24 | cif/ Adding structures of 1558398 via cif-deposit CGI script. |
1558398.cif |
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