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Information card for entry 1554753
Preview
| Coordinates | 1554753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H26 Cl N O4 |
|---|---|
| Calculated formula | C31 H26 Cl N O4 |
| SMILES | c1(ccc(cc1)[C@@H]1[C@@H]2C[C@H]([C@H](C(=O)OC)N1C(=O)c1ccccc1)C(=CC=C2)C(=O)c1ccccc1)Cl |
| Title of publication | Exoselective 1,3-dipolar [3 + 6] cycloaddition of azomethine ylides with 2-acylcycloheptatrienes: stereoselectivity and mechanistic insight. |
| Authors of publication | He, Zhao-Lin; Sheong, Fu Kit; Li, Qing-Hua; Lin, Zhenyang; Wang, Chun-Jiang |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 6 |
| Pages of publication | 1365 - 1368 |
| a | 7.9152 ± 0.0009 Å |
| b | 11.4088 ± 0.0014 Å |
| c | 28.388 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2563.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554753.cif |
| 238101 | 2019-11-24 | cif/ Adding structures of 1554753 via cif-deposit CGI script. |
1554753.cif |
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Users of the data should acknowledge the original authors of the
structural data.