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Information card for entry 4029477
Preview
| Coordinates | 4029477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H30 N6 O2 |
|---|---|
| Calculated formula | C36 H30 N6 O2 |
| SMILES | N1c2n(nc(c2C(c2c(NC1C(=O)c1ccccc1)n(nc2c1ccccc1)C)C(=O)c1ccccc1)c1ccccc1)C |
| Title of publication | Domino Reaction of Arylglyoxals with Pyrazol-5-amines: Selective Access to Pyrazolo-Fused 1,7-Naphthyridines, 1,3-Diazocanes, and Pyrroles. |
| Authors of publication | Jiang, Bo; Fan, Wei; Sun, Mu-Yan; Ye, Qin; Wang, Shu-Liang; Tu, Shu-Jiang; Li, Guigen |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 11 |
| Pages of publication | 5258 - 5268 |
| a | 32.018 ± 0.003 Å |
| b | 9.2309 ± 0.0005 Å |
| c | 21.6503 ± 0.0014 Å |
| α | 90° |
| β | 110.711 ± 0.002° |
| γ | 90° |
| Cell volume | 5985.3 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1438 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029477.cif |
| 178473 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94. |
4029477.cif |
| 119212 | 2014-07-05 | cif/ Updating files of 4029474, 4029475, 4029476, 4029477 Original log message: Adding full bibliography for 4029474--4029477.cif. |
4029477.cif |
| 114393 | 2014-05-24 | cif/ Adding structures of 4029477 via cif-deposit CGI script. |
4029477.cif |
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Users of the data should acknowledge the original authors of the
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