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Information card for entry 7130159
Preview
| Coordinates | 7130159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 23maya1 |
|---|---|
| Formula | C17 H13 N3 |
| Calculated formula | C17 H13 N3 |
| SMILES | n1(nc(c(c1c1ccccc1)C#N)C)c1ccccc1 |
| Title of publication | Silver - Catalyzed Decarboxylative Cyclization for the Synthesis of Substituted Pyrazoles from 1,2-Diaza-1,3-dienes and α-Keto Acids |
| Authors of publication | Katiyar, Sarita; Kumar, Abhishek; Koneni, Sashidhara Sashidhara |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 21.011 ± 0.003 Å |
| b | 7.5421 ± 0.0009 Å |
| c | 18.744 ± 0.002 Å |
| α | 90° |
| β | 116.488 ± 0.004° |
| γ | 90° |
| Cell volume | 2658.5 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0483 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275687 (current) | 2022-05-31 | cif/ Adding structures of 7130159 via cif-deposit CGI script. |
7130159.cif |
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