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Information card for entry 7226880
Preview
| Coordinates | 7226880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 N2 O3 |
|---|---|
| Calculated formula | C16 H18 N2 O3 |
| SMILES | N12CCNC2=C(CC(C1=O)C)C(=O)c1ccc(OC)cc1 |
| Title of publication | Synthesis of bicyclic 2-pyridones by regioselective annulations of heterocyclic ketene aminals with anhydride |
| Authors of publication | Liu, Jin; Yan, Sheng-Jiao; Cao, Zheng-Mao; Cui, Shi-Sheng; Lin, Jun |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 7.3821 ± 0.0012 Å |
| b | 9.844 ± 0.0017 Å |
| c | 10.9083 ± 0.0018 Å |
| α | 94.965 ± 0.002° |
| β | 103.154 ± 0.002° |
| γ | 109.687 ± 0.002° |
| Cell volume | 715.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0978 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1611 |
| Weighted residual factors for all reflections included in the refinement | 0.191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226880.cif |
| 187515 | 2016-10-24 | cif/ Adding structures of 7226880 via cif-deposit CGI script. |
7226880.cif |
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Users of the data should acknowledge the original authors of the
structural data.