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Information card for entry 7153201
Preview
| Coordinates | 7153201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 N4 O2 |
|---|---|
| Calculated formula | C15 H16 N4 O2 |
| SMILES | c1c2c3ccccc3c(c(n2nn1)N)C(=O)OC(C)(C)C |
| Title of publication | A facile synthesis of 5-amino-[1,2,3]triazolo[5,1-a]isoquinoline derivatives through copper-catalyzed cascade reactions. |
| Authors of publication | Chen, Yunfeng; Zhou, Shilei; Ma, Shan; Liu, Wenqian; Pan, Zhiquan; Shi, Xiaodong |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 47 |
| Pages of publication | 8171 - 8174 |
| a | 23.543 ± 0.003 Å |
| b | 6.2775 ± 0.0008 Å |
| c | 20.602 ± 0.003 Å |
| α | 90° |
| β | 114.078 ± 0.002° |
| γ | 90° |
| Cell volume | 2779.9 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
7153201.cif |
| 180318 | 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 7/15/32. |
7153201.cif |
| 91669 | 2013-12-13 | cif/ Adding structures of 7153201, 7153202 via cif-deposit CGI script. |
7153201.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.