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Information card for entry 1545778
Preview
| Coordinates | 1545778.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 O2 Se |
|---|---|
| Calculated formula | C14 H12 O2 Se |
| SMILES | c1ccccc1[Se]c1c(c(ccc1)C)C(=O)O |
| Title of publication | Ruthenium(II)-Catalyzed ortho-C-H Chalcogenation of Benzoic Acids via Weak O-Coordination: Synthesis of Chalcogenoxanthones. |
| Authors of publication | Mandal, Anup; Dana, Suman; Sahoo, Harekrishna; Grandhi, Gowri Sankar; Baidya, Mahiuddin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 9 |
| Pages of publication | 2430 - 2433 |
| a | 7.4743 ± 0.0006 Å |
| b | 17.3909 ± 0.0014 Å |
| c | 10.0665 ± 0.0006 Å |
| α | 90° |
| β | 107.933 ± 0.003° |
| γ | 90° |
| Cell volume | 1244.92 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| 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. |
1545778.cif |
| 197488 | 2017-06-05 | cif/ Updating files of 1545778, 1545779 Original log message: Adding full bibliography for 1545778--1545779.cif. |
1545778.cif |
| 195671 | 2017-04-22 | cif/ Adding structures of 1545778 via cif-deposit CGI script. |
1545778.cif |
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Users of the data should acknowledge the original authors of the
structural data.