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Information card for entry 1550147
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Coordinates | 1550147.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-(3-benzoylphenyl)-propionic acid |
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Formula | C16 H14 O3 |
Calculated formula | C16 H14 O3 |
SMILES | O=C(c1cc(ccc1)[C@@H](C(=O)O)C)c1ccccc1 |
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 | 0.1113 |
Residual factor for significantly intense reflections | 0.0612 |
Weighted residual factors for significantly intense reflections | 0.1396 |
Weighted residual factors for all reflections included in the refinement | 0.1604 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1550147.html
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