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Information card for entry 2202426
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| Coordinates | 2202426.cif |
|---|---|
| Structure factors | 2202426.hkl |
| Original IUCr paper | HTML |
| Formula | C13 H18 O2 |
|---|---|
| Calculated formula | C13 H18 O2 |
| SMILES | O=C(O)[C@H](C)c1ccc(cc1)CC(C)C |
| Title of publication | Redetermination and H-atom refinement of (<i>S</i>)-(+)-ibuprofen |
| Authors of publication | Hansen, Lars Kr.; Perlovich, German L.; Bauer-Brandl, Annette |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 9 |
| Pages of publication | o1357 - o1358 |
| a | 12.456 ± 0.004 Å |
| b | 8.0362 ± 0.0011 Å |
| c | 13.533 ± 0.003 Å |
| α | 90° |
| β | 112.86 ± 0.02° |
| γ | 90° |
| Cell volume | 1248.2 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.079 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.