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Information card for entry 1529503
Preview
| Coordinates | 1529503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 Cl3 F3 N2 O2 S |
|---|---|
| Calculated formula | C25 H22 Cl3 F3 N2 O2 S |
| SMILES | ClC(Cl)Cl.S(=O)(=O)(N1N=C(c2ccccc2)CC1(c1ccccc1)CC(F)(F)F)c1ccc(cc1)C |
| Title of publication | Photocatalytic Radical Trifluoromethylation/Cyclization Cascade: Synthesis of CF3-Containing Pyrazolines and Isoxazolines. |
| Authors of publication | Wei, Qiang; Chen, Jia-Rong; Hu, Xiao-Qiang; Yang, Xiao-Chen; Lu, Bin; Xiao, Wen-Jing |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 18 |
| Pages of publication | 4464 - 4467 |
| a | 8.374 ± 0.003 Å |
| b | 10.228 ± 0.004 Å |
| c | 16.064 ± 0.007 Å |
| α | 99.954 ± 0.007° |
| β | 98.372 ± 0.007° |
| γ | 101.416 ± 0.007° |
| Cell volume | 1305.1 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0983 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1519 |
| Weighted residual factors for all reflections included in the refinement | 0.1806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529503.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529503.cif |
| 160563 | 2015-10-06 | cif/ Updating files of 1529503 Original log message: Adding full bibliography for 1529503.cif. |
1529503.cif |
| 153902 | 2015-09-03 | cif/ Adding structures of 1529503 via cif-deposit CGI script. |
1529503.cif |
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Users of the data should acknowledge the original authors of the
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