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Information card for entry 1519851
Preview
| Coordinates | 1519851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 N4 |
|---|---|
| Calculated formula | C16 H12 N4 |
| SMILES | c1(c(cccc1)C)c1nc2c(c3cnnn13)cccc2 |
| Title of publication | Consecutive Cycloaddition/SNAr/Reduction/Cyclization/Oxidation Sequences: A Copper-Catalyzed Multicomponent Synthesis of Fused N-Heterocycles. |
| Authors of publication | Jia, Feng-Cheng; Xu, Cheng; Zhou, Zhi-Wen; Cai, Qun; Li, Deng-Kui; Wu, An-Xin |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 11 |
| Pages of publication | 2820 - 2823 |
| a | 4.8624 ± 0.0019 Å |
| b | 11.167 ± 0.004 Å |
| c | 23.437 ± 0.009 Å |
| α | 90° |
| β | 94.33 ± 0.006° |
| γ | 90° |
| Cell volume | 1269 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0783 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1712 |
| Weighted residual factors for all reflections included in the refinement | 0.1812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519851.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519851.cif |
| 152912 | 2015-08-05 | cif/ Updating files of 1519851 Original log message: Adding full bibliography for 1519851.cif. |
1519851.cif |
| 137172 | 2015-05-22 | cif/ Adding structures of 1519851 via cif-deposit CGI script. |
1519851.cif |
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Users of the data should acknowledge the original authors of the
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