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Information card for entry 2103853
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| Coordinates | 2103853.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | R-(+)-2-phenoxypropionic acid (n-alkanes) |
|---|---|
| Formula | C11 H10 O3 |
| Calculated formula | C11 H10 O3 |
| SMILES | O(c1ccccc1)[C@H](C)C(=O)O.O(c1ccccc1)[C@H](C)C(=O)O.[CH2]CC[CH2] |
| Title of publication | Hydrogen bonding in enantiomeric <i>versus</i> racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid |
| Authors of publication | Sørensen, Henning Osholm; Larsen, Sine |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 1 |
| Pages of publication | 132 - 140 |
| a | 25.51 ± 0.003 Å |
| b | 5.2248 ± 0.0008 Å |
| c | 7.6494 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1019.5 ± 0.2 Å3 |
| Cell temperature | 122.4 ± 0.5 K |
| Ambient diffraction temperature | 122.4 ± 0.5 K |
| Number of distinct elements | 3 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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