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Information card for entry 7123570
Preview
| Coordinates | 7123570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H24 Br N3 O4 |
|---|---|
| Calculated formula | C20 H24 Br N3 O4 |
| Title of publication | Ligand-Controlled Switch in Diastereoselectivities: Catalytic Asymmetric Construction of Spirocyclic Pyrrolidine-azetidine/oxe(thie)tane Derivatives |
| Authors of publication | Deng, Wei-Ping; Deng, Hua; Jia, Renmeng; Yang, Wu-Lin; Yu, Xingxin |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 10.2024 ± 0.0003 Å |
| b | 31.7463 ± 0.001 Å |
| c | 6.5544 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2122.89 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123570.cif |
| 215610 | 2019-05-31 | cif/ Adding structures of 7123570, 7123571 via cif-deposit CGI script. |
7123570.cif |
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Users of the data should acknowledge the original authors of the
structural data.