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Information card for entry 4035720
Preview
| Coordinates | 4035720.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 N2 O |
|---|---|
| Calculated formula | C21 H20 N2 O |
| SMILES | Cc1ccc(cc1)Nc1c2ccc(cc2c2C(=O)CCCc2n1)C |
| Title of publication | Selective Synthesis of Aminoisoquinolines via Rh(III)-Catalyzed C-H/N-H Bond Functionalization of N-Aryl Amidines with Cyclic 2-Diazo-1,3-diketones. |
| Authors of publication | Zuo, Youpeng; He, Xinwei; Ning, Yi; Wu, Yuhao; Shang, Yongjia |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 21 |
| Pages of publication | 13463 - 13472 |
| a | 10.0296 ± 0.0018 Å |
| b | 13.277 ± 0.002 Å |
| c | 14.687 ± 0.003 Å |
| α | 64.959 ± 0.002° |
| β | 81.93 ± 0.002° |
| γ | 89.212 ± 0.002° |
| Cell volume | 1752.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1027 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1519 |
| Weighted residual factors for all reflections included in the refinement | 0.1812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
4035720.cif |
| 227168 | 2019-11-11 | cif/ Adding structures of 4035720 via cif-deposit CGI script. |
4035720.cif |
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Users of the data should acknowledge the original authors of the
structural data.