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Information card for entry 4517579
Preview
| Coordinates | 4517579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H11 Cl N2 O3 |
|---|---|
| Calculated formula | C16 H11 Cl N2 O3 |
| SMILES | N1(CC=C(c2c1cccc2)Cl)C(=O)c1ccc(cc1)N(=O)=O |
| Title of publication | NHC-Catalyzed 1,2-Selective Hydroboration of Quinolines |
| Authors of publication | Jeong, Jinseong; Heo, Joon; Kim, Dongwook; Chang, Sukbok |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 5023 - 5029 |
| a | 7.4538 ± 0.0003 Å |
| b | 16.3766 ± 0.0007 Å |
| c | 12.0863 ± 0.0005 Å |
| α | 90° |
| β | 106.556 ± 0.002° |
| γ | 90° |
| Cell volume | 1414.18 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517579.cif |
| 257009 | 2020-10-04 | cif/ Updating files of 4517576, 4517577, 4517578, 4517579 Original log message: Adding full bibliography for 4517576--4517579.cif. |
4517579.cif |
| 251423 | 2020-05-04 | cif/ Updating files of 4517576, 4517577, 4517578, 4517579 Original log message: Adding full bibliography for 4517576--4517579.cif. |
4517579.cif |
| 250852 | 2020-04-16 | cif/ Adding structures of 4517579 via cif-deposit CGI script. |
4517579.cif |
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Users of the data should acknowledge the original authors of the
structural data.