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Information card for entry 7118253
Preview
| Coordinates | 7118253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H26 N2 O3 |
|---|---|
| Calculated formula | C27 H26 N2 O3 |
| SMILES | C1(=O)[C@@]2(c3ccccc3N1Cc1ccccc1)[C@@H](C[C@H](c1ccccc1)N2)C(=O)OCC.C1(=O)[C@]2(c3ccccc3N1Cc1ccccc1)[C@H](C[C@@H](c1ccccc1)N2)C(=O)OCC |
| Title of publication | Construction of 1-pyrroline skeletons by Lewis acid-mediated conjugate addition of vinyl azides. |
| Authors of publication | Zhu, Xu; Chiba, Shunsuke |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 12 |
| Pages of publication | 2473 - 2476 |
| a | 8.2128 ± 0.0006 Å |
| b | 12.0722 ± 0.0009 Å |
| c | 12.1473 ± 0.001 Å |
| α | 80.826 ± 0.003° |
| β | 73.356 ± 0.003° |
| γ | 74.316 ± 0.002° |
| Cell volume | 1106.54 ± 0.15 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0881 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1351 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118253.cif |
| 175868 | 2016-02-04 | cif/ Updating files of 7118247, 7118248, 7118249, 7118250, 7118251, 7118252, 7118253, 7118254 Original log message: Adding full bibliography for 7118247--7118254.cif. |
7118253.cif |
| 173476 | 2016-01-05 | cif/ Adding structures of 7118248, 7118249, 7118250, 7118251, 7118252, 7118253, 7118254 via cif-deposit CGI script. |
7118253.cif |
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Users of the data should acknowledge the original authors of the
structural data.