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Information card for entry 7227222
Preview
| Coordinates | 7227222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-bromo-2,3-difluorophenyl 4-methoxybenzoate |
|---|---|
| Formula | C14 H9 Br F2 O3 |
| Calculated formula | C14 H9 Br F2 O3 |
| SMILES | Brc1cc(F)c(F)c(OC(=O)c2ccc(OC)cc2)c1 |
| Title of publication | Pd/C catalyzed phenoxycarbonylation using N-formylsaccharin as a CO surrogate in propylene carbonate, a sustainable solvent |
| Authors of publication | Gautam, Prashant; Kathe, Prasad; Bhanage, Bhalchandra M. |
| Journal of publication | Green Chem. |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 3 |
| Pages of publication | 823 |
| a | 6.6847 ± 0.0005 Å |
| b | 8.2593 ± 0.0007 Å |
| c | 12.7076 ± 0.0012 Å |
| α | 71.172 ± 0.004° |
| β | 85.353 ± 0.003° |
| γ | 72.077 ± 0.003° |
| Cell volume | 631.7 ± 0.09 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0575 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227222.cif |
| 193862 | 2017-03-05 | cif/ Updating files of 7227222 Original log message: Adding full bibliography for 7227222.cif. |
7227222.cif |
| 188832 | 2016-12-02 | cif/ Adding structures of 7227222 via cif-deposit CGI script. |
7227222.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.