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Information card for entry 1546419
Preview
| Coordinates | 1546419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H34 Br N O5 |
|---|---|
| Calculated formula | C34 H34 Br N O5 |
| SMILES | Brc1cc2C(=O)[C@]3([C@@H]([C@H](N(C3=O)Cc3ccc(OC)cc3)/C=C/C(=O)OCC)CCc3ccccc3)CCc2cc1 |
| Title of publication | Phosphine-Catalyzed Asymmetric (3 + 2) Annulations of δ-Acetoxy Allenoates with β-Carbonyl Amides: Enantioselective Synthesis of Spirocyclic β-Keto γ-Lactams. |
| Authors of publication | Ni, Chunjie; Chen, Jiangfei; Zhang, Yuwen; Hou, Yading; Wang, Dong; Tong, Xiaofeng; Zhu, Shou-Fei; Zhou, Qi-Lin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 13 |
| Pages of publication | 3668 - 3671 |
| a | 12.428 ± 0.004 Å |
| b | 5.8759 ± 0.0018 Å |
| c | 21.526 ± 0.006 Å |
| α | 90° |
| β | 99.276 ± 0.008° |
| γ | 90° |
| Cell volume | 1551.4 ± 0.8 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296.15 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 | 0.192 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1619 |
| Weighted residual factors for all reflections included in the refinement | 0.2236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1546419.cif |
| 200740 | 2017-09-12 | cif/ Updating files of 1546419 Original log message: Adding full bibliography for 1546419.cif. |
1546419.cif |
| 198212 | 2017-06-29 | cif/ Adding structures of 1546419 via cif-deposit CGI script. |
1546419.cif |
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Users of the data should acknowledge the original authors of the
structural data.