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Information card for entry 7152409
Preview
| Coordinates | 7152409.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H29 Br Cl N7 O4 |
|---|---|
| Calculated formula | C29 H29 Br Cl N7 O4 |
| SMILES | Brc1ccc(C2c3c(N)c(c(nc3N(C3=C2C(=O)OC3)c2ccc(Cl)cc2)N)C#N)cc1.N(C=O)(C)C.N(C=O)(C)C |
| Title of publication | New domino heteroannulation of enaminones: synthesis of diverse fused naphthyridines. |
| Authors of publication | Li, Jing; Yu, Yan; Tu, Man-Su; Jiang, Bo; Wang, Shu-Liang; Tu, Shu-Jiang |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 28 |
| Pages of publication | 5361 - 5365 |
| a | 10.19 ± 0.0009 Å |
| b | 11.952 ± 0.0011 Å |
| c | 14.064 ± 0.0013 Å |
| α | 83.637 ± 0.002° |
| β | 82.432 ± 0.001° |
| γ | 68.667 ± 0.001° |
| Cell volume | 1577.9 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2931 |
| Residual factor for significantly intense reflections | 0.1395 |
| Weighted residual factors for significantly intense reflections | 0.3371 |
| Weighted residual factors for all reflections included in the refinement | 0.4255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152409.cif |
| 180310 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24. |
7152409.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152409.cif |
| 62951 | 2012-07-09 | cif/ Adding structures of 7152409 via cif-deposit CGI script. |
7152409.cif |
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Users of the data should acknowledge the original authors of the
structural data.