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Information card for entry 1558912
Preview
| Coordinates | 1558912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Benzotriazole-1-carboxamide |
|---|---|
| Formula | C7 H6 N4 O |
| Calculated formula | C7 N4 O |
| SMILES | O=C(n1nnc2ccccc12)N |
| Title of publication | Novel Conversions of Benzotriazol-1-ylmethyl Derivatives |
| Authors of publication | Katritzky, Alan R.; Wu, Jing; Wrobel, Leszek; Rachwal, Stanislaw; Steel, Peter J. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1993 |
| Journal volume | 47 |
| Pages of publication | 167 - 175 |
| a | 7.607 ± 0.002 Å |
| b | 8.222 ± 0.002 Å |
| c | 12.16 ± 0.003 Å |
| α | 90° |
| β | 105.98 ± 0.02° |
| γ | 90° |
| Cell volume | 731.2 ± 0.3 Å3 |
| Ambient diffraction temperature | 193 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 significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.41 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255627 (current) | 2020-08-25 | cif/ Adding structures of 1558912 via cif-deposit CGI script. |
1558912.cif |
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Users of the data should acknowledge the original authors of the
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