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Information card for entry 1558911
Preview
| Coordinates | 1558911.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (E)-Benzotriazole-l-carbaldehyde oxime |
|---|---|
| Formula | C7 H6 N4 O |
| Calculated formula | C7 N4 O |
| SMILES | O/N=C/n1nnc2ccccc12 |
| 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 | 11.835 ± 0.007 Å |
| b | 10.21 ± 0.004 Å |
| c | 8.198 ± 0.004 Å |
| α | 90° |
| β | 131.8 ± 0.03° |
| γ | 90° |
| Cell volume | 738.5 ± 0.7 Å3 |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| 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 |
|---|---|---|---|
| 255626 (current) | 2020-08-25 | cif/ Adding structures of 1558911 via cif-deposit CGI script. |
1558911.cif |
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Users of the data should acknowledge the original authors of the
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