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Information card for entry 1550148
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| Coordinates | 1550148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ketoprophen |
|---|---|
| Chemical name | 2-(3-benzoylphenyl)-propionic acid |
| Formula | C16 H14 O3 |
| Calculated formula | C16 H14 O3 |
| 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 | 6.113 ± 0.0005 Å |
| b | 7.3809 ± 0.0006 Å |
| c | 55.524 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2505.2 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.03 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.094 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| RFsqd | 0.047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.444 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211703 (current) | 2018-10-30 | cif/ Adding structures of 1550146, 1550147, 1550148 via cif-deposit CGI script. |
1550148.cif |
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Users of the data should acknowledge the original authors of the
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