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Information card for entry 1511972
Preview
| Coordinates | 1511972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 N6 |
|---|---|
| Calculated formula | C26 H22 N6 |
| SMILES | Cc1nn(c2c1c1c(nc3c(c1c(n2)c1ccccc1)c(C)nn3C)c1ccccc1)C |
| Title of publication | Novel Double [3 + 2 + 1] Heteroannulation for Forming Unprecedented Dipyrazolo-Fused 2,6-Naphthyridines |
| Authors of publication | Fan, Wei; Ye, Qin; Xu, Hai-Wei; Jiang, Bo; Wang, Shu-Liang; Tu, Shu-Jiang |
| Journal of publication | Organic Letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 2258 |
| a | 5.7094 ± 0.0005 Å |
| b | 8.0503 ± 0.0007 Å |
| c | 12.0187 ± 0.0011 Å |
| α | 96.617 ± 0.001° |
| β | 102.096 ± 0.002° |
| γ | 90.948 ± 0.001° |
| Cell volume | 536.07 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1434 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
1511972.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1511972.cif |
| 85853 | 2013-05-07 | cif/ Adding structures of 1511972 via cif-deposit CGI script. |
1511972.cif |
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Users of the data should acknowledge the original authors of the
structural data.