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Information card for entry 4503035
Preview
| Coordinates | 4503035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (R)-2-(2-bromophenoxy)propionic acid/(S)-2-(2-methyl)propionic acid |
|---|---|
| Formula | C19 H21 Br O6 |
| Calculated formula | C19 H21 Br O6 |
| SMILES | OC(=O)[C@H](Oc1c(cccc1)Br)C.OC(=O)[C@@H](Oc1c(C)cccc1)C |
| Title of publication | Structural Studies of Racemates and Quasiracemates: Chloro, Bromo, and Methyl Adducts of 2-Phenoxypropionic Acid |
| Authors of publication | Lineberry, Aaron M.; Benjamin, Ellis T.; Davis, Raymond E.; Kassel, W. Scott; Wheeler, Kraig A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 612 |
| a | 7.3844 ± 0.0003 Å |
| b | 7.8299 ± 0.0004 Å |
| c | 16.409 ± 0.0008 Å |
| α | 90° |
| β | 93.838 ± 0.003° |
| γ | 90° |
| Cell volume | 946.63 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179561 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/30. |
4503035.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503035.cif |
| 41288 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503032, 4503033, 4503034, 4503035, 4503036 via cif-deposit CGI script. |
4503035.cif |
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Users of the data should acknowledge the original authors of the
structural data.