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Information card for entry 7128139
Preview
| Coordinates | 7128139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 Cl N2 O5 |
|---|---|
| Calculated formula | C22 H23 Cl N2 O5 |
| SMILES | ClCc1n(C(OC(C(=O)OCC)C(=O)OCC)c2ccccc2)c2c(n1)cccc2 |
| Title of publication | Chemo- and regioselective ring-opening of donor-acceptor oxiranes with <i>N</i>-heteroaromatics. |
| Authors of publication | Sang, Ji-Wei; Xie, Ming-Sheng; Wang, Man-Man; Qu, Gui-Rong; Guo, Hai-Ming |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 37 |
| Pages of publication | 4552 - 4555 |
| a | 15.756 ± 0.004 Å |
| b | 14.59 ± 0.003 Å |
| c | 9.628 ± 0.002 Å |
| α | 90° |
| β | 103.67 ± 0.02° |
| γ | 90° |
| Cell volume | 2150.6 ± 0.9 Å3 |
| Cell temperature | 149.98 ± 0.1 K |
| Ambient diffraction temperature | 149.98 ± 0.1 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 | 0.1496 |
| Residual factor for significantly intense reflections | 0.0789 |
| Weighted residual factors for significantly intense reflections | 0.1861 |
| Weighted residual factors for all reflections included in the refinement | 0.2389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7128139.cif |
| 265846 | 2021-06-05 | cif/ Updating files of 7128134, 7128135, 7128136, 7128137, 7128138, 7128139, 7128140 Original log message: Adding full bibliography for 7128134--7128140.cif. |
7128139.cif |
| 263924 | 2021-04-07 | cif/ Adding structures of 7128134, 7128135, 7128136, 7128137, 7128138, 7128139, 7128140 via cif-deposit CGI script. |
7128139.cif |
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Users of the data should acknowledge the original authors of the
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