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Information card for entry 7154608
Preview
| Coordinates | 7154608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H14 N6 O4 |
|---|---|
| Calculated formula | C20 H14 N6 O4 |
| SMILES | O=C1c2n(nnc2C(=O)c2nnn(c12)c1ccc(OC)cc1)c1ccc(OC)cc1 |
| Title of publication | Metal-free cycloaddition to synthesize naphtho[2,3-d][1,2,3]triazole-4,9-diones. |
| Authors of publication | Chen, Ping-Fan; Kuo, Kung-Kai; Vandavasi, Jaya Kishore; Boominathan, Siva Senthil Kumar; Chen, Chung-Yu; Wang, Jeh-Jeng |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 35 |
| Pages of publication | 9261 - 9266 |
| a | 17.0052 ± 0.0007 Å |
| b | 17.3045 ± 0.0008 Å |
| c | 19.3461 ± 0.0008 Å |
| α | 74.882 ± 0.004° |
| β | 64.37 ± 0.004° |
| γ | 64.823 ± 0.004° |
| Cell volume | 4624.5 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0904 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation probe | x-ray |
| 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. |
7154608.cif |
| 155229 | 2015-09-08 | cif/ Updating files of 7154608, 7154609 Original log message: Adding full bibliography for 7154608--7154609.cif. |
7154608.cif |
| 152399 | 2015-07-22 | cif/ Adding structures of 7154608, 7154609 via cif-deposit CGI script. |
7154608.cif |
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Users of the data should acknowledge the original authors of the
structural data.