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Information card for entry 2022145
Preview
| Coordinates | 2022145.cif |
|---|---|
| Structure factors | 2022145.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Methylphenyl)isochromeno[3,4-<i>d</i>][1,2,3]triazol-5(1<i>H</i>)-one |
|---|---|
| Formula | C16 H11 N3 O2 |
| Calculated formula | C16 H11 N3 O2 |
| SMILES | n1(nnc2OC(=O)c3ccccc3c12)c1c(cccc1)C |
| Title of publication | Conversion of 3-amino-4-arylamino-1<i>H</i>-isochromen-1-ones to 1-arylisochromeno[3,4-<i>d</i>][1,2,3]triazol-5(1<i>H</i>)-ones: synthesis, spectroscopic characterization and the structures of four products and one ring-opened derivative |
| Authors of publication | Vicentes, Daniel E.; Romero, Andrea L.; Rodríguez, Ricuarte; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| Pages of publication | 446 - 453 |
| a | 7.5676 ± 0.0005 Å |
| b | 20.2663 ± 0.0014 Å |
| c | 9.2503 ± 0.0007 Å |
| α | 90° |
| β | 112.957 ± 0.003° |
| γ | 90° |
| Cell volume | 1306.33 ± 0.16 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252949 (current) | 2020-06-06 | cif/ hkl/ Adding structures of 2022144, 2022145, 2022146, 2022147, 2022148 via cif-deposit CGI script. |
2022145.cif 2022145.hkl |
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Users of the data should acknowledge the original authors of the
structural data.