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Information card for entry 1548052
Preview
| Coordinates | 1548052.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | PDJXC2-44 |
|---|---|
| Formula | C7 H4 Cl2 O2 |
| Calculated formula | C7 H4 Cl2 O2 |
| SMILES | Clc1cc(Cl)cc(O)c1C=O |
| Title of publication | Pd-Catalyzed Ortho C-H Hydroxylation of Benzaldehydes Using a Transient Directing Group. |
| Authors of publication | Chen, Xiao-Yang; Ozturk, Seyma; Sorensen, Erik J. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 23 |
| Pages of publication | 6280 - 6283 |
| a | 6.6783 ± 0.0006 Å |
| b | 7.8355 ± 0.0007 Å |
| c | 8.1648 ± 0.0008 Å |
| α | 65.48 ± 0.002° |
| β | 86.218 ± 0.002° |
| γ | 72.786 ± 0.002° |
| Cell volume | 370.51 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0391 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548052.cif |
| 204894 | 2018-01-06 | cif/ Updating files of 1548052 Original log message: Adding full bibliography for 1548052.cif. |
1548052.cif |
| 203197 | 2017-11-15 | cif/ Adding structures of 1548052 via cif-deposit CGI script. |
1548052.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.