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Information card for entry 1520534
Preview
| Coordinates | 1520534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 N4 O4 |
|---|---|
| Calculated formula | C20 H20 N4 O4 |
| SMILES | O=N(=O)c1c(N/N=C/2CCC[C@]2(/C=C/C)c2ccccc2)ccc(N(=O)=O)c1 |
| Title of publication | Rh-Catalyzed Desymmetrization of α-Quaternary Centers by Isomerization-Hydroacylation. |
| Authors of publication | Park, Jung-Woo; Kou, Kevin G. M.; Kim, Daniel K.; Dong, Vy M. |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 4479 - 4483 |
| a | 7.9466 ± 0.0005 Å |
| b | 14.9541 ± 0.001 Å |
| c | 16.2556 ± 0.0011 Å |
| α | 78.9198 ± 0.0008° |
| β | 79.5663 ± 0.0009° |
| γ | 82.7612 ± 0.0009° |
| Cell volume | 1856 ± 0.2 Å3 |
| Cell temperature | 88 ± 2 K |
| Ambient diffraction temperature | 88 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520534.cif |
| 170999 | 2015-12-09 | cif/ Updating files of 1520533, 1520534 Original log message: Adding full bibliography for 1520533--1520534.cif. |
1520534.cif |
| 153076 | 2015-08-08 | cif/ Updating files of 1520533, 1520534 Original log message: Adding full bibliography for 1520533--1520534.cif. |
1520534.cif |
| 139155 | 2015-06-13 | cif/ Adding structures of 1520533, 1520534 via cif-deposit CGI script. |
1520534.cif |
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Users of the data should acknowledge the original authors of the
structural data.