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Information card for entry 1543859
Preview
| Coordinates | 1543859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | L-aminobutanoic acid |
|---|---|
| Chemical name | S-2-aminobutanoic acid |
| Formula | C4 H9 N O2 |
| Calculated formula | C4 H9 N O2 |
| Title of publication | An exceptional series of phase transitions in hydrophobic amino acids with linear side chains |
| Authors of publication | Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav |
| Journal of publication | IUCrJ |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 5 |
| a | 9.6176 ± 0.0009 Å |
| b | 5.2126 ± 0.0005 Å |
| c | 21.768 ± 0.002 Å |
| α | 90° |
| β | 101.123 ± 0.003° |
| γ | 90° |
| Cell volume | 1070.79 ± 0.17 Å3 |
| Cell temperature | 215 ± 2 K |
| Ambient diffraction temperature | 215 ± 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543859.cif |
| 185715 | 2016-08-10 | cif/ Adding structures of 1543858, 1543859, 1543860, 1543861, 1543862, 1543863, 1543864, 1543865, 1543866, 1543867, 1543868, 1543869, 1543870, 1543871, 1543872, 1543873, 1543874 via cif-deposit CGI script. |
1543859.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.