Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503778
Preview
| Coordinates | 4503778.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-2-(3-methoxyphenoxy)propanoic acid/ (S)-2-(3-bromophenoxy)propanoic acid |
|---|---|
| Formula | C19 H21 Br O7 |
| Calculated formula | C19 H21 Br O7 |
| SMILES | OC(=O)[C@H](Oc1cc(OC)ccc1)C.Brc1cc(O[C@H](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 | 33.191 ± 0.003 Å |
| b | 5.085 ± 0.0005 Å |
| c | 11.303 ± 0.001 Å |
| α | 90° |
| β | 90.605 ± 0.007° |
| γ | 90° |
| Cell volume | 1907.6 ± 0.3 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4503778.cif |
| 179572 | 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 4/50/37. |
4503778.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503778.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. |
4503778.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.