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Information card for entry 1557570
Preview
| Coordinates | 1557570.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 N2 O5 |
|---|---|
| Calculated formula | C20 H18 N2 O5 |
| SMILES | O1[C@H]2[C@H]([C@@H](C(=O)O)[C@@H]1C=C2)C(=O)O.n1ccc(cc1)/C=C/c1ccncc1 |
| Title of publication | Supramolecular chemistry under mechanochemical conditions: a small molecule template generated and integrated into a molecular-to-supramolecular and back-to-molecular cascade reaction |
| Authors of publication | Yelgaonkar, Shweta P.; Swenson, Dale C.; MacGillivray, Leonard R. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 13 |
| Pages of publication | 3569 - 3573 |
| a | 8.27 ± 0.0008 Å |
| b | 9.1848 ± 0.0009 Å |
| c | 12.4194 ± 0.0012 Å |
| α | 71.619 ± 0.005° |
| β | 82.065 ± 0.005° |
| γ | 79.191 ± 0.005° |
| Cell volume | 876.19 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1568 |
| Weighted residual factors for all reflections included in the refinement | 0.1734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
1557570.cif |
| 257348 | 2020-10-06 | cif/ Updating files of 1557570, 1557571, 1557572 Original log message: Adding full bibliography for 1557570--1557572.cif. |
1557570.cif |
| 250237 | 2020-04-05 | cif/ Updating files of 1557570, 1557571, 1557572 Original log message: Adding full bibliography for 1557570--1557572.cif. |
1557570.cif |
| 249257 | 2020-03-11 | cif/ Adding structures of 1557570, 1557571, 1557572 via cif-deposit CGI script. |
1557570.cif |
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Users of the data should acknowledge the original authors of the
structural data.