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Information card for entry 4516226
Preview
| Coordinates | 4516226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 N2 O |
|---|---|
| Calculated formula | C16 H12 N2 O |
| SMILES | O(c1ccc2c(c1)ccn1c2nc2c1cccc2)C |
| Title of publication | Rhodium-Catalyzed Annulative Coupling Using Vinylene Carbonate as an Oxidizing Acetylene Surrogate |
| Authors of publication | Ghosh, Koushik; Nishii, Yuji; Miura, Masahiro |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 11455 |
| a | 14.3719 ± 0.0006 Å |
| b | 6.4267 ± 0.0003 Å |
| c | 25.3093 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2337.67 ± 0.18 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516226.cif |
| 227805 | 2019-11-15 | cif/ Adding structures of 4516226 via cif-deposit CGI script. |
4516226.cif |
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Users of the data should acknowledge the original authors of the
structural data.