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Information card for entry 1547640
Preview
| Coordinates | 1547640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | KSH-2428 |
|---|---|
| Formula | C22 H21 N O4 |
| Calculated formula | C22 H21 N O4 |
| SMILES | c1cccc2c(cc(/C=C/c3ccc(cc3)C(=O)OCC)n12)C(=O)OCC |
| Title of publication | One-Pot Synthesis of Indolizines via Sequential Rhodium-Catalyzed [2 + 1]-Cyclopropanation, Palladium-Catalyzed Ring Expansion, and Oxidation Reactions from Pyridotriazoles and 1,3-Dienes. |
| Authors of publication | Kim, Hyunseok; Kim, Sanghyuck; Kim, Jiyeon; Son, Jeong-Yu; Baek, Yonghyeon; Um, Kyusik; Lee, Phil Ho |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 20 |
| Pages of publication | 5677 - 5680 |
| a | 6.8929 ± 0.0003 Å |
| b | 7.6318 ± 0.0003 Å |
| c | 19.0999 ± 0.0009 Å |
| α | 100.04 ± 0.002° |
| β | 92.095 ± 0.002° |
| γ | 110.687 ± 0.002° |
| Cell volume | 920.31 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1559 |
| Weighted residual factors for all reflections included in the refinement | 0.178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| 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. |
1547640.cif |
| 202834 | 2017-11-07 | cif/ Updating files of 1547640, 1547641 Original log message: Adding full bibliography for 1547640--1547641.cif. |
1547640.cif |
| 201865 | 2017-10-10 | cif/ Adding structures of 1547640 via cif-deposit CGI script. |
1547640.cif |
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Users of the data should acknowledge the original authors of the
structural data.