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Information card for entry 4512764
Preview
| Coordinates | 4512764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H13 N O4 |
|---|---|
| Calculated formula | C11 H13 N O4 |
| SMILES | C(=O)(CC(O)CNC(=O)c1ccccc1)O |
| Title of publication | 4-Benzoylamino-3-hydroxybutyric Acid, Historically First “Anomalous Racemate”: Reinvestigation |
| Authors of publication | Bredikhin, Alexander A.; Bredikhina, Zemfira A.; Zakharychev, Dmitry V.; Samigullina, Aida I.; Gubaidullin, Aidar T. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1362 |
| a | 24.794 ± 0.005 Å |
| b | 11.355 ± 0.002 Å |
| c | 7.7615 ± 0.0014 Å |
| α | 90° |
| β | 97.727 ± 0.002° |
| γ | 90° |
| Cell volume | 2165.3 ± 0.7 Å3 |
| Cell temperature | 151 ± 2 K |
| Ambient diffraction temperature | 151 ± 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 | 0.0604 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512764.cif |
| 179675 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/27. |
4512764.cif |
| 134749 | 2015-04-04 | cif/ Updating files of 4512763, 4512764, 4512765 Original log message: Adding full bibliography for 4512763--4512765.cif. |
4512764.cif |
| 132237 | 2015-02-22 | cif/ Adding structures of 4512764 via cif-deposit CGI script. |
4512764.cif |
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Users of the data should acknowledge the original authors of the
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