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Information card for entry 2022148
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| Coordinates | 2022148.cif |
|---|---|
| Structure factors | 2022148.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2-[4-hydroxy-1-(2-methylphenyl)-1<i>H</i>-1,2,3-triazol-5-yl]benzoate |
|---|---|
| Formula | C17 H15 N3 O3 |
| Calculated formula | C17 H15 N3 O3 |
| SMILES | c1(c(cccc1)c1n(nnc1O)c1c(cccc1)C)C(=O)OC |
| 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 | 11.1518 ± 0.0005 Å |
| b | 9.3143 ± 0.0004 Å |
| c | 14.2417 ± 0.0006 Å |
| α | 90° |
| β | 98.655 ± 0.002° |
| γ | 90° |
| Cell volume | 1462.46 ± 0.11 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 | 0.0453 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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. |
2022148.cif 2022148.hkl |
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Users of the data should acknowledge the original authors of the
structural data.