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Information card for entry 7059468
Preview
| Coordinates | 7059468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 N O4 |
|---|---|
| Calculated formula | C15 H15 N O4 |
| SMILES | O=C(OCC)/C=C/1NC(=O)C=C1c1cc(ccc1)OC |
| Title of publication | Blaise reaction: synthesis, skeletal diversification of C(4) substituted 5-ylidenepyrrol-(5H)-ones and the role of the strategically located ester on the reactivity of the nitriles |
| Authors of publication | Surya Prakash Rao, H.; Padder, Ashiq Hussain |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2020 |
| Journal volume | 44 |
| Journal issue | 21 |
| Pages of publication | 9010 - 9017 |
| a | 16.6907 ± 0.0012 Å |
| b | 4.2138 ± 0.0003 Å |
| c | 19.6741 ± 0.0012 Å |
| α | 90° |
| β | 103.083 ± 0.007° |
| γ | 90° |
| Cell volume | 1347.79 ± 0.16 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0538 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7059468.cif |
| 257874 | 2020-10-06 | cif/ Updating files of 7059467, 7059468 Original log message: Adding full bibliography for 7059467--7059468.cif. |
7059468.cif |
| 252896 | 2020-06-05 | cif/ Updating files of 7059467, 7059468 Original log message: Adding full bibliography for 7059467--7059468.cif. |
7059468.cif |
| 249995 | 2020-04-03 | cif/ Adding structures of 7059467, 7059468 via cif-deposit CGI script. |
7059468.cif |
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Users of the data should acknowledge the original authors of the
structural data.