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Information card for entry 1560123
Preview
| Coordinates | 1560123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H28 N2 O6 |
|---|---|
| Calculated formula | C24 H28 N2 O6 |
| SMILES | [O-]C(=O)C(=O)O.O(C(=O)C1=C[C@@]2(CCC[NH+]3[C@@H]2c2n1c1c(c2CC3)cccc1)CC)CC |
| Title of publication | Mechanochemical reactivity inhibited, prohibited and reversed by liquid additives: examples from crystal-form screens |
| Authors of publication | Arhangelskis, Mihails; Bučar, Dejan-Krešimir; Bordignon, Simone; Chierotti, Michele R.; Stratford, Samuel A.; Voinovich, Dario; Jones, William; Hasa, Dritan |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 3264 - 3269 |
| a | 17.9007 ± 0.0002 Å |
| b | 6.3022 ± 0.0001 Å |
| c | 20.9554 ± 0.0002 Å |
| α | 90° |
| β | 105.356 ± 0.001° |
| γ | 90° |
| Cell volume | 2279.66 ± 0.05 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0277 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560123.cif |
| 263692 | 2021-04-05 | cif/ Updating files of 1560122, 1560123, 1560124 Original log message: Adding full bibliography for 1560122--1560124.cif. |
1560123.cif |
| 261093 | 2021-01-21 | cif/ Adding structures of 1560122, 1560123, 1560124 via cif-deposit CGI script. |
1560123.cif |
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Users of the data should acknowledge the original authors of the
structural data.