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Information card for entry 4030067
Preview
| Coordinates | 4030067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H17 Cl N2 |
|---|---|
| Calculated formula | C22 H17 Cl N2 |
| SMILES | Clc1ccc(n2nc(cc2c2ccc(cc2)C)c2ccccc2)cc1 |
| 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 | 11.469 ± 0.002 Å |
| b | 17.517 ± 0.004 Å |
| c | 9.5531 ± 0.0019 Å |
| α | 90° |
| β | 107.85 ± 0.03° |
| γ | 90° |
| Cell volume | 1826.9 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1155 |
| Residual factor for significantly intense reflections | 0.0889 |
| Weighted residual factors for significantly intense reflections | 0.1876 |
| Weighted residual factors for all reflections included in the refinement | 0.2071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.205 |
| 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. |
4030067.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. |
4030067.cif |
| 127166 | 2014-11-12 | cif/ Updating files of 4030067, 4030068 Original log message: Adding full bibliography for 4030067--4030068.cif. |
4030067.cif |
| 125510 | 2014-10-17 | cif/ Adding structures of 4030067 via cif-deposit CGI script. |
4030067.cif |
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