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Information card for entry 7233380
Preview
| Coordinates | 7233380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-methyl-4-((3-nitrophenyl)selanyl)-1-phenyl-1H-pyrazol-5-amine |
|---|---|
| Formula | C16 H14 N4 O2 Se |
| Calculated formula | C16 H14 N4 O2 Se |
| Title of publication | Copper-catalyzed direct C–H arylselenation of 4-nitro-pyrazoles and other heterocycles with selenium powder and aryl iodides. Access to unsymmetrical heteroaryl selenides |
| Authors of publication | Jakubczyk, Michał; Mkrtchyan, Satenik; Madura, Izabela D.; Marek, Paulina H.; Iaroshenko, Viktor O. |
| Journal of publication | RSC Advances |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 44 |
| Pages of publication | 25368 |
| a | 8.0441 ± 0.0003 Å |
| b | 16.3997 ± 0.0006 Å |
| c | 12.5446 ± 0.0005 Å |
| α | 90° |
| β | 106.994 ± 0.004° |
| γ | 90° |
| Cell volume | 1582.63 ± 0.11 Å3 |
| Cell temperature | 298 ± 3 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0636 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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 |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7233380.cif |
| 217522 | 2019-08-14 | cif/ Adding structures of 7233377, 7233378, 7233379, 7233380, 7233381, 7233382, 7233383, 7233384 via cif-deposit CGI script. |
7233380.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.