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Information card for entry 4130586
Preview
| Coordinates | 4130586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 N O3 |
|---|---|
| Calculated formula | C21 H17 N O3 |
| SMILES | O1C(=C([C@@H](C(=C1C)C(=O)OC)c1ccccc1)C#N)c1ccccc1 |
| Title of publication | Amine-Catalyzed Asymmetric (3 + 3) Annulations of β'-Acetoxy Allenoates: Enantioselective Synthesis of 4H-Pyrans. |
| Authors of publication | Ni, Chunjie; Tong, Xiaofeng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 25 |
| Pages of publication | 7872 - 7875 |
| a | 8.572 ± 0.0001 Å |
| b | 11.0335 ± 0.0001 Å |
| c | 17.8845 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1691.5 ± 0.03 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 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 | 0.0282 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130586.cif |
| 240986 | 2019-11-25 | cif/ Adding structures of 4130586 via cif-deposit CGI script. |
4130586.cif |
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Users of the data should acknowledge the original authors of the
structural data.