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Information card for entry 4030771
Preview
| Coordinates | 4030771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H9 F3 N4 O2 |
|---|---|
| Calculated formula | C15 H9 F3 N4 O2 |
| SMILES | FC(F)(F)c1cc(n2nncc2c2ccc(N(=O)=O)cc2)ccc1 |
| Title of publication | Pd-catalyzed regioselective arylation on the C-5 position of N-aryl 1,2,3-triazoles. |
| Authors of publication | Yamajala, K. Durga Bhaskar; Patil, Mahendra; Banerjee, Shaibal |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 6 |
| Pages of publication | 3003 - 3011 |
| a | 25.7647 ± 0.0019 Å |
| b | 7.9823 ± 0.0005 Å |
| c | 15.4643 ± 0.001 Å |
| α | 90° |
| β | 117.091 ± 0.004° |
| γ | 90° |
| Cell volume | 2831.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.069 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1328 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030771.cif |
| 178486 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07. |
4030771.cif |
| 134834 | 2015-04-04 | cif/ Updating files of 4030771 Original log message: Adding full bibliography for 4030771.cif. |
4030771.cif |
| 133230 | 2015-03-06 | cif/ Adding structures of 4030771 via cif-deposit CGI script. |
4030771.cif |
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