Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241107
Preview
| Coordinates | 2241107.cif |
|---|---|
| Structure factors | 2241107.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (S)-2-Methylaspardic acid |
|---|---|
| Chemical name | (<i>S</i>)-2-Amino-2-methylsuccinic acid |
| Formula | C5 H9 N O4 |
| Calculated formula | C5 H9 N O4 |
| SMILES | C(=O)([C@@](CC(=O)O)(C)[NH3+])[O-] |
| Title of publication | Crystal structure of (<i>S</i>)-2-amino-2-methylsuccinic acid |
| Authors of publication | Fujii, Isao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o731 - o732 |
| a | 8.3398 ± 0.0012 Å |
| b | 9.6725 ± 0.001 Å |
| c | 8.0671 ± 0.001 Å |
| α | 90° |
| β | 95.175 ± 0.005° |
| γ | 90° |
| Cell volume | 648.09 ± 0.14 Å3 |
| Cell temperature | 297 K |
| Ambient diffraction temperature | 297 ± 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 | 0.034 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.266 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241107.cif 2241107.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241107.cif 2241107.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241107.cif 2241107.hkl |
| 158360 | 2015-09-26 | cif/ hkl/ Adding structures of 2241107 via cif-deposit CGI script. |
2241107.cif 2241107.hkl |
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.