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Information card for entry 1550146
Preview
| Coordinates | 1550146.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(3-benzoylphenyl)-propionic acid |
|---|---|
| Formula | C16 H14 O3 |
| Calculated formula | C16 H14 O3 |
| SMILES | O=C(O)C(c1cc(ccc1)C(=O)c1ccccc1)C |
| Title of publication | Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen |
| Authors of publication | Pawledzio, Sylwia; Makal, Anna; Trzybiński, Damian; Woźniak, Krzysztof |
| Journal of publication | IUCrJ |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 6 |
| a | 6.0671 ± 0.0004 Å |
| b | 7.5611 ± 0.0005 Å |
| c | 13.8523 ± 0.0009 Å |
| α | 92.078 ± 0.003° |
| β | 93.838 ± 0.002° |
| γ | 90.994 ± 0.003° |
| Cell volume | 633.49 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550146.cif |
| 211703 | 2018-10-30 | cif/ Adding structures of 1550146, 1550147, 1550148 via cif-deposit CGI script. |
1550146.cif |
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Users of the data should acknowledge the original authors of the
structural data.