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Information card for entry 2243453
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| Coordinates | 2243453.cif |
|---|---|
| Structure factors | 2243453.hkl |
| Original IUCr paper | HTML |
| Common name | α-ethoxy-α-trifluoromethylphenylacetic acid' |
|---|---|
| Chemical name | 3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid |
| Formula | C10 H9 F3 O3 |
| Calculated formula | C10 H9 F3 O3 |
| SMILES | FC(F)(F)C(OC)(C(=O)O)c1ccccc1 |
| Title of publication | Crystallographic and spectroscopic characterization of racemic Mosher's Acid |
| Authors of publication | Savich, Carolyn Z.; Tanski, Joseph M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| Pages of publication | 1143 - 1145 |
| a | 10.5916 ± 0.0006 Å |
| b | 9.2081 ± 0.0005 Å |
| c | 20.993 ± 0.0012 Å |
| α | 90° |
| β | 103.304 ± 0.001° |
| γ | 90° |
| Cell volume | 1992.47 ± 0.19 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253513 (current) | 2020-06-27 | cif/ hkl/ Adding structures of 2243453 via cif-deposit CGI script. |
2243453.cif 2243453.hkl |
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Users of the data should acknowledge the original authors of the
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