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Information card for entry 4515705
Preview
| Coordinates | 4515705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 O8 |
|---|---|
| Calculated formula | C20 H18 O8 |
| SMILES | c1(cc(c(C(=O)OC)cc1)C(=O)OC)c1cc(c(cc1)C(=O)OC)C(=O)OC |
| Title of publication | Mechanistic Insights on Pd/Cu-Catalyzed Dehydrogenative Coupling of Dimethyl Phthalate |
| Authors of publication | Hirano, Masafumi; Sano, Kosuke; Kanazawa, Yuki; Komine, Nobuyuki; Maeno, Zen; Mitsudome, Takato; Takaya, Hikaru |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 5827 |
| a | 18.828 ± 0.011 Å |
| b | 8.059 ± 0.005 Å |
| c | 12.153 ± 0.008 Å |
| α | 90° |
| β | 91.24 ± 0.008° |
| γ | 90° |
| Cell volume | 1844 ± 2 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for all reflections included in the refinement | 0.1394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71075 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. |
4515705.cif |
| 225837 | 2019-11-10 | cif/ Adding structures of 4515703, 4515704, 4515705 via cif-deposit CGI script. |
4515705.cif |
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Users of the data should acknowledge the original authors of the
structural data.