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Information card for entry 2242182
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| Coordinates | 2242182.cif |
|---|---|
| Structure factors | 2242182.hkl |
| Original paper (by DOI) | HTML |
| Common name | Hydroxy-phenyl-acetic acid isopropyl ester |
|---|---|
| Chemical name | Isopropyl 2-hydroxy-2-phenylacetate |
| Formula | C11 H14 O3 |
| Calculated formula | C11 H14 O3 |
| SMILES | OC(c1ccccc1)C(=O)OC(C)C |
| Title of publication | Crystal structure of isopropyl 2-hydroxy-2-phenylacetate: a pharmacopoeia reference standard |
| Authors of publication | Isaiev, Ivan; Shishkina, Svitlana; Ukrainets, Igor; Bevz, Elena |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 771 - 773 |
| a | 11.872 ± 0.003 Å |
| b | 15.165 ± 0.004 Å |
| c | 5.6079 ± 0.0011 Å |
| α | 90° |
| β | 91.41 ± 0.02° |
| γ | 90° |
| Cell volume | 1009.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1599 |
| Residual factor for significantly intense reflections | 0.09 |
| Weighted residual factors for significantly intense reflections | 0.2243 |
| Weighted residual factors for all reflections included in the refinement | 0.2545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199152 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242182 via cif-deposit CGI script. |
2242182.cif 2242182.hkl |
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