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Information card for entry 4036218
Preview
| Coordinates | 4036218.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 N4 |
|---|---|
| Calculated formula | C22 H22 N4 |
| SMILES | n1n(ccc1)c1cc(c(cc1c1c(n2nccc2)cc(c(c1)C)C)C)C |
| Title of publication | Palladium-Catalyzed Chelation-Assisted Regioselective Oxidative Dehydrogenative Homocoupling/Ortho-Hydroxylation in N-Phenylpyrazoles. |
| Authors of publication | Batchu, Harikrishna; Bhattacharyya, Soumya; Kant, Ruchir; Batra, Sanjay |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 15 |
| Pages of publication | 7360 - 7374 |
| a | 8.221 ± 0.004 Å |
| b | 9.119 ± 0.004 Å |
| c | 14.037 ± 0.006 Å |
| α | 101.304 ± 0.004° |
| β | 97.129 ± 0.005° |
| γ | 108.535 ± 0.005° |
| Cell volume | 958.5 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.087 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1729 |
| Weighted residual factors for all reflections included in the refinement | 0.1891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036218.cif |
| 234407 | 2019-11-23 | cif/ Adding structures of 4036218, 4036219, 4036220 via cif-deposit CGI script. |
4036218.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.