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Information card for entry 4030068
Preview
| Coordinates | 4030068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H11 N3 |
|---|---|
| Calculated formula | C16 H11 N3 |
| SMILES | n1(nccc1c1ccccc1)c1ccc(cc1)C#N |
| Title of publication | I2-Mediated Oxidative C-N Bond Formation for Metal-Free One-Pot Synthesis of Di-, Tri-, and Tetrasubstituted Pyrazoles from α,β-Unsaturated Aldehydes/Ketones and Hydrazines. |
| Authors of publication | Zhang, Xinting; Kang, Jinfeng; Niu, Pengfei; Wu, Jie; Yu, Wenquan; Chang, Junbiao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 21 |
| Pages of publication | 10170 |
| a | 6.9756 ± 0.0014 Å |
| b | 9.91 ± 0.002 Å |
| c | 10.42 ± 0.002 Å |
| α | 113.94 ± 0.03° |
| β | 92.53 ± 0.03° |
| γ | 92.22 ± 0.03° |
| Cell volume | 656.4 ± 0.3 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 | 0.0745 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1584 |
| Weighted residual factors for all reflections included in the refinement | 0.1771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 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. |
4030068.cif |
| 178479 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00. |
4030068.cif |
| 127166 | 2014-11-12 | cif/ Updating files of 4030067, 4030068 Original log message: Adding full bibliography for 4030067--4030068.cif. |
4030068.cif |
| 125511 | 2014-10-17 | cif/ Adding structures of 4030068 via cif-deposit CGI script. |
4030068.cif |
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