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Information card for entry 1547641
Preview
| Coordinates | 1547641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | KSH-2849 |
|---|---|
| Formula | C27 H23 N O2 |
| Calculated formula | C27 H23 N O2 |
| SMILES | c12ccccc1cc1ccccc1c2/C=C/[C@H]1C[C@]1(c1ccccn1)C(=O)OCC.c12ccccc1cc1ccccc1c2/C=C/[C@@H]1C[C@@]1(c1ccccn1)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 | 9.125 ± 0.0015 Å |
| b | 11.0174 ± 0.0015 Å |
| c | 11.6902 ± 0.0015 Å |
| α | 102.952 ± 0.0014° |
| β | 102.365 ± 0.0009° |
| γ | 105.581 ± 0.0014° |
| Cell volume | 1055.1 ± 0.3 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 | 0.1116 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1547641.cif |
| 202834 | 2017-11-07 | cif/ Updating files of 1547640, 1547641 Original log message: Adding full bibliography for 1547640--1547641.cif. |
1547641.cif |
| 201866 | 2017-10-10 | cif/ Adding structures of 1547641 via cif-deposit CGI script. |
1547641.cif |
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Users of the data should acknowledge the original authors of the
structural data.