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Information card for entry 4509847
Preview
| Coordinates | 4509847.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H22 Cl F N2 O |
|---|---|
| Calculated formula | C19 H22 Cl F N2 O |
| SMILES | Clc1cc2c(nc3CC(CC(=O)c3c2NC(C)(C)C)(C)C)c(F)c1 |
| Title of publication | Palladium-Catalyzed Cascade Reactions of Isocyanides with Enaminones: Synthesis of 4-Aminoquinoline Derivatives |
| Authors of publication | Gu, Zheng-Yang; Zhu, Tong-Hao; Cao, Jia-Jia; Xu, Xiao-Ping; Wang, Shun-Yi; Ji, Shun-Jun |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | 49 |
| a | 9.508 ± 0.002 Å |
| b | 9.679 ± 0.003 Å |
| c | 10.314 ± 0.003 Å |
| α | 82.54 ± 0.03° |
| β | 74.65 ± 0.02° |
| γ | 73.17 ± 0.02° |
| Cell volume | 874.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1044 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1542 |
| Weighted residual factors for all reflections included in the refinement | 0.1904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509847.cif |
| 179634 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98. |
4509847.cif |
| 104069 | 2014-03-10 | cif/ Adding structures of 4509847 via cif-deposit CGI script. |
4509847.cif |
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Users of the data should acknowledge the original authors of the
structural data.