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Information card for entry 2021652
Preview
| Coordinates | 2021652.cif |
|---|---|
| Structure factors | 2021652.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>S</i>)-2-(3-Benzoylphenyl)propanoic acid] |
|---|---|
| Formula | C16 H14 O3 |
| Calculated formula | C16 H14 O3 |
| SMILES | O=C(O)[C@H](c1cc(ccc1)C(=O)c1ccccc1)C |
| Title of publication | A new crystal form of the NSAID dexketoprofen |
| Authors of publication | Rossi, Patrizia; Paoli, Paola; Ienco, Andrea; Biagi, Diletta; Valleri, Maurizio; Conti, Luca |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 7.6172 ± 0.001 Å |
| b | 6.0317 ± 0.0008 Å |
| c | 27.401 ± 0.004 Å |
| α | 90° |
| β | 90.533 ± 0.004° |
| γ | 90° |
| Cell volume | 1258.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021652.cif 2021652.hkl |
| 215586 | 2019-05-29 | cif/ hkl/ Adding structures of 2021652 via cif-deposit CGI script. |
2021652.cif 2021652.hkl |
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.