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Information card for entry 7226751
Preview
| Coordinates | 7226751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(6-chloropyridin-2-yl)-1,1-dimethylurea |
|---|---|
| Formula | C8 H10 Cl N3 O |
| Calculated formula | C8 H10 Cl N3 O |
| SMILES | Clc1nc(NC(=O)N(C)C)ccc1 |
| Title of publication | Solvent- and halide-free synthesis of pyridine-2-yl substituted ureas through facile C–H functionalization of pyridine N-oxides |
| Authors of publication | Rassadin, Valentin A.; Zimin, Dmitry P.; Raskil'dina, Gulnara Z.; Ivanov, Alexander Yu.; Boyarskiy, Vadim P.; Zlotskii, Semen S.; Kukushkin, Vadim Yu. |
| Journal of publication | Green Chem. |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 24 |
| Pages of publication | 6630 |
| a | 4.1274 ± 0.0003 Å |
| b | 20.8167 ± 0.0012 Å |
| c | 10.4887 ± 0.0006 Å |
| α | 90° |
| β | 95.909 ± 0.005° |
| γ | 90° |
| Cell volume | 896.39 ± 0.1 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226751.cif |
| 190219 | 2017-01-09 | cif/ Updating files of 7226749, 7226750, 7226751 Original log message: Adding full bibliography for 7226749--7226751.cif. |
7226751.cif |
| 187222 | 2016-10-08 | cif/ Adding structures of 7226749, 7226750, 7226751 via cif-deposit CGI script. |
7226751.cif |
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Users of the data should acknowledge the original authors of the
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