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Information card for entry 4517340
Preview
| Coordinates | 4517340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 N O7 P |
|---|---|
| Calculated formula | C25 H22 N O7 P |
| SMILES | P(=O)(Oc1ccccc1)(Oc1ccccc1)[C@H]1[C@H]([C@H](N(=O)=O)CC1=C)c1ccc2OCOc2c1 |
| Title of publication | Palladium-Catalyzed Regio-, Enantio-, and Diastereoselective Asymmetric [3 + 2] Cycloaddition Reactions: Synthesis of Chiral Cyclopentyl Phosphonates |
| Authors of publication | Trost, Barry M.; Shinde, Anand H.; Wang, Youliang; Zuo, Zhijun; Min, Chang |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 1969 - 1975 |
| a | 5.7494 ± 0.0006 Å |
| b | 9.6543 ± 0.001 Å |
| c | 10.4417 ± 0.0011 Å |
| α | 100.704 ± 0.002° |
| β | 91.306 ± 0.002° |
| γ | 94.062 ± 0.002° |
| Cell volume | 567.68 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1898 |
| Weighted residual factors for all reflections included in the refinement | 0.2359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.221 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517340.cif |
| 257053 | 2020-10-04 | cif/ Updating files of 4517340 Original log message: Adding full bibliography for 4517340.cif. |
4517340.cif |
| 247206 | 2020-01-25 | cif/ Adding structures of 4517340 via cif-deposit CGI script. |
4517340.cif |
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Users of the data should acknowledge the original authors of the
structural data.