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Information card for entry 4516832
Preview
| Coordinates | 4516832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H13 N3 O |
|---|---|
| Calculated formula | C19 H13 N3 O |
| SMILES | O=C(c1nc2n(ncc2)cc1c1ccccc1)c1ccccc1 |
| Title of publication | Palladium-Catalyzed Intramolecular Cross-Dehydrogenative Coupling: Synthesis of Fused Imidazo[1,2-<i>a</i>]pyrimidines and Pyrazolo[1,5-<i>a</i>]pyrimidines. |
| Authors of publication | Reddy Kotla, Siva K.; Vandavasi, Jaya Kishore; Wang, Jeh-Jeng; Parang, Keykavous; Tiwari, Rakesh K. |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | 11 - 19 |
| a | 11.8882 ± 0.0007 Å |
| b | 9.102 ± 0.0005 Å |
| c | 13.5891 ± 0.0007 Å |
| α | 90° |
| β | 94.43 ± 0.03° |
| γ | 90° |
| Cell volume | 1466.03 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1655 |
| Weighted residual factors for all reflections included in the refinement | 0.1734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| 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. |
4516832.cif |
| 239576 | 2019-11-24 | cif/ Adding structures of 4516832 via cif-deposit CGI script. |
4516832.cif |
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Users of the data should acknowledge the original authors of the
structural data.