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Information card for entry 4031900
Preview
| Coordinates | 4031900.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 N2 O2 |
|---|---|
| Calculated formula | C17 H14 N2 O2 |
| SMILES | O=C(Nc1cccc2c1nccc2)c1ccc(cc1O)C |
| Title of publication | Ligand-Enabled, Copper-Promoted Regio- and Chemoselective Hydroxylation of Arenes, Aryl Halides, and Aryl Methyl Ethers. |
| Authors of publication | Singh, Bijaya Kumar; Jana, Ranjan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 831 - 841 |
| a | 7.1498 ± 0.0008 Å |
| b | 12.4223 ± 0.0014 Å |
| c | 15.922 ± 0.0017 Å |
| α | 90° |
| β | 101.145 ± 0.006° |
| γ | 90° |
| Cell volume | 1387.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0642 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
4031900.cif |
| 177237 | 2016-03-04 | cif/ Adding structures of 4031900 via cif-deposit CGI script. |
4031900.cif |
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Users of the data should acknowledge the original authors of the
structural data.