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Information card for entry 4500717
Preview
| Coordinates | 4500717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-3-phenyllactic acid |
|---|---|
| Chemical name | (S)-2-hydroxy-3-phenylpropionic acid |
| Formula | C9 H10 O3 |
| Calculated formula | C9 H10 O3 |
| SMILES | [C@@H](C(=O)O)(Cc1ccccc1)O |
| Title of publication | Investigation of Stability and Structure in Three Homochiral and Heterochiral Crystalline Forms of 3-Phenyllactic Acid |
| Authors of publication | Navare, Pranoti S.; MacDonald, John C. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 2422 |
| a | 5.8389 ± 0.0003 Å |
| b | 8.3195 ± 0.0005 Å |
| c | 16.9691 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 824.3 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0304 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation probe | x-ray |
| 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. |
4500717.cif |
| 179538 | 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 4/50/07. |
4500717.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500717.cif |
| 34601 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500717 via cif-deposit CGI script. |
4500717.cif |
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Users of the data should acknowledge the original authors of the
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