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Information card for entry 8106576
Preview
| Coordinates | 8106576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 Cl N3 O2 |
|---|---|
| Calculated formula | C12 H12 Cl N3 O2 |
| SMILES | Clc1ccc(n2nnc(c2C)C(=O)OCC)cc1 |
| Title of publication | Crystal structure of ethyl 1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4 carboxylate, C12H12ClN3O2 |
| Authors of publication | Brito, Iván; Kesternich, Victor; Pérez-Fehrmann, Marcia; Bugueño, Andrea; Araneda, Catherine; Cárdenas, Alejandro |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 479 - 480 |
| a | 13.5673 ± 0.0005 Å |
| b | 7.7549 ± 0.0003 Å |
| c | 12.4911 ± 0.0005 Å |
| α | 90° |
| β | 102.468 ± 0.002° |
| γ | 90° |
| Cell volume | 1283.23 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0594 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280582 (current) | 2023-01-25 | cif/ Adding structures of 8106576 via cif-deposit CGI script. |
8106576.cif |
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Users of the data should acknowledge the original authors of the
structural data.