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Information card for entry 7238681
Preview
| Coordinates | 7238681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H18 Cl4 N2 O3 |
|---|---|
| Calculated formula | C27 H18 Cl4 N2 O3 |
| Title of publication | Oxidation of diclofenac catalyzed by manganese porphyrins: synthesis of novel diclofenac derivatives |
| Authors of publication | Neves, Cláudia M. B.; Simões, Mário M. Q.; Domíngues, M.Rosário M.; Santos, Isabel C. M. S.; Neves, M.Graça P. M. S.; Paz, Filipe A. Almeida; Silva, Artur M. S.; Cavaleiro, José A. S. |
| Journal of publication | RSC Advances |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 19 |
| Pages of publication | 7427 |
| a | 12.923 ± 0.004 Å |
| b | 8.679 ± 0.003 Å |
| c | 23.217 ± 0.007 Å |
| α | 90° |
| β | 102.312 ± 0.011° |
| γ | 90° |
| Cell volume | 2544.1 ± 1.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1766 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7238681.cif |
| 244287 | 2019-11-28 | cif/ Adding structures of 7238681, 7238682 via cif-deposit CGI script. |
7238681.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.