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Information card for entry 1545880
Preview
| Coordinates | 1545880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H27 N O6 S |
|---|---|
| Calculated formula | C22 H27 N O6 S |
| SMILES | S(=O)(=O)(N1C(=O)[C@]2(CC(CC2=O)(C)C)C[C@@H]1/C=C/C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)[C@@]2(CC(CC2=O)(C)C)C[C@H]1/C=C/C(=O)OCC)c1ccc(cc1)C |
| Title of publication | PPh3-Catalyzed [3 + 2] Spiroannulation of 1C,3N-Bisnucleophiles Derived from Secondary β-Ketoamides with δ-Acetoxy Allenoate: A Route to Functionalized Spiro N-Heterocyclic Derivatives. |
| Authors of publication | Xing, Jiaojiao; Lei, Yu; Gao, Yu-Ning; Shi, Min |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 9 |
| Pages of publication | 2382 - 2385 |
| a | 15.5866 ± 0.0016 Å |
| b | 9.8958 ± 0.001 Å |
| c | 14.265 ± 0.0014 Å |
| α | 90° |
| β | 98.14 ± 0.002° |
| γ | 90° |
| Cell volume | 2178.1 ± 0.4 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.1522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
| 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. |
1545880.cif |
| 197497 | 2017-06-05 | cif/ Updating files of 1545879, 1545880 Original log message: Adding full bibliography for 1545879--1545880.cif. |
1545880.cif |
| 195792 | 2017-04-27 | cif/ Adding structures of 1545880 via cif-deposit CGI script. |
1545880.cif |
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Users of the data should acknowledge the original authors of the
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