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Information card for entry 4503779
Preview
| Coordinates | 4503779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (rac)-2-(3-bromophenoxy)propionic acid |
|---|---|
| Formula | C9 H9 Br O3 |
| Calculated formula | C9 H9 Br O3 |
| SMILES | Brc1cc(OC(C(=O)O)C)ccc1 |
| Title of publication | Structural Studies of Enantiomers, Racemates, and Quasiracemates. 2-(3-Bromophenoxy)propionic Acid and 2-(3-Methoxyphenoxy)propionic Acid |
| Authors of publication | Breen, Meghan E.; Tameze, Shella L.; Dougherty, William G.; Kassel, W. Scott; Wheeler, Kraig A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 10 |
| Pages of publication | 3863 |
| a | 32.252 ± 0.003 Å |
| b | 4.9983 ± 0.0004 Å |
| c | 11.4878 ± 0.0009 Å |
| α | 90° |
| β | 90.346 ± 0.003° |
| γ | 90° |
| Cell volume | 1851.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0639 |
| Weighted residual factors for all reflections included in the refinement | 0.064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.238 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503779.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4503779.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503779.cif |
| 41765 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503778, 4503779, 4503780, 4503781, 4503782, 4503783, 4503784 via cif-deposit CGI script. |
4503779.cif |
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Users of the data should acknowledge the original authors of the
structural data.