Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543858
Preview
| Coordinates | 1543858.cif |
|---|---|
| Original IUCr paper | 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 | 9.6246 ± 0.0007 Å |
| b | 5.2079 ± 0.0004 Å |
| c | 43.103 ± 0.003 Å |
| α | 90° |
| β | 100.201 ± 0.002° |
| γ | 90° |
| Cell volume | 2126.3 ± 0.3 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
1543858.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. |
1543858.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.